2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone

C16H18F4O — CID 107291304

IUPAC2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CCCCCC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H18F4O/c17-14-10-12(7-8-13(14)16(18,19)20)15(21)9-11-5-3-1-2-4-6-11/h7-8,10-11H,1-6,9H2
InChIKeyFXXYBWOFWHQDKG-UHFFFAOYSA-N
MW302.31 g/mol
LogP5.39
Rot. Bonds3

About 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone

2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 107291304) has the molecular formula C16H18F4O and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID107291304
Molecular FormulaC16H18F4O
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Name2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CCCCCC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H18F4O/c17-14-10-12(7-8-13(14)16(18,19)20)15(21)9-11-5-3-1-2-4-6-11/h7-8,10-11H,1-6,9H2
InChIKeyFXXYBWOFWHQDKG-UHFFFAOYSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.31
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclohexyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967621
2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114969279
3-cyclopentyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 107291308
2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291277
2-cyclohexyl-1-(3,4,5-trifluorophenyl)ethanone
CID 62620273
2-cyclohexyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 55096170
2-cyclohexyl-1-(4-fluorophenyl)ethanone
CID 12505091
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291236
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 114211394
1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile
CID 158388412

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone (CID 107291304) is 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone is O=C(CC1CCCCCC1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FXXYBWOFWHQDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4O/c17-14-10-12(7-8-13(14)16(18,19)20)15(21)9-11-5-3-1-2-4-6-11/h7-8,10-11H,1-6,9H2.
What are the key properties of 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 302.31 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 107291304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).