Summary

IMPPAT Phytochemical identifier: IMPHY017674

Phytochemical name: Methyl heptafluorobutyrate

Synonymous chemical names:
butanoic acid heptafluoro methyl ester

External chemical identifiers:
CID:67741, ZINC:ZINC000001847517, FDASRS:OZ6T850AR0, SureChEMBL:SCHEMBL2492481, MolPort-000-157-219

---

Chemical structure information

SMILES:
COC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI:
InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3

InChIKey:
MRPUVAKBXDBGJQ-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCF)F)F))F)F))F)F

Functional groups:
CF, COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organohalogen compounds

ClassyFire Class: Alkyl halides

ClassyFire Subclass: Alkyl fluorides

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.526

---

Chemical structure download