1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone

C14H13F7O2 — CID 156764400

IUPAC1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone
SMILESCOC(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1C(C)=O
InChIInChI=1S/C14H13F7O2/c1-8(22)9-5-3-4-6-10(9)11(23-2)7-12(15,13(16,17)18)14(19,20)21/h3-6,11H,7H2,1-2H3
InChIKeyAVWIOGRVVXPLHH-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.80
Rot. Bonds5

About 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone

1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone (PubChem CID 156764400) has the molecular formula C14H13F7O2 and a molecular weight of 346.24 g/mol. Its IUPAC name is 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone
PubChem CID156764400
Molecular FormulaC14H13F7O2
Molecular Weight346.24 g/mol
Exact Mass346.08
IUPAC Name1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone
SMILESCOC(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1C(C)=O
InChIInChI=1S/C14H13F7O2/c1-8(22)9-5-3-4-6-10(9)11(23-2)7-12(15,13(16,17)18)14(19,20)21/h3-6,11H,7H2,1-2H3
InChIKeyAVWIOGRVVXPLHH-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156764357
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
CID 156765270
1-(2-methylpropyl)-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156765327
1-[2-(1-methoxyethyl)phenyl]ethanone
CID 86011616
[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate
CID 156764441
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
CID 156764449
1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156764387
1-[2-[1-(2-methoxyphenyl)ethyl]phenyl]ethanone
CID 135058931
3-(2-acetylphenyl)butan-2-one
CID 171562891
1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
CID 156763329

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone?
The IUPAC name of 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone (CID 156764400) is 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone is COC(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1C(C)=O.
What is the InChIKey of 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone?
The InChIKey is AVWIOGRVVXPLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F7O2/c1-8(22)9-5-3-4-6-10(9)11(23-2)7-12(15,13(16,17)18)14(19,20)21/h3-6,11H,7H2,1-2H3.
What are the key properties of 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone?
1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone has a molecular weight of 346.24 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone is sourced from PubChem (CID 156764400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).