3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one

C16H18F4O — CID 146389675

IUPAC3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one
SMILESCc1cc(C)c(C(F)(F)F)c(C2CC(=O)CCC2C)c1F
InChIInChI=1S/C16H18F4O/c1-8-4-5-11(21)7-12(8)13-14(16(18,19)20)9(2)6-10(3)15(13)17/h6,8,12H,4-5,7H2,1-3H3
InChIKeyGEPGPBABWWFKSO-UHFFFAOYSA-N
MW302.31 g/mol
LogP4.93
Rot. Bonds1

About 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one

3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one (PubChem CID 146389675) has the molecular formula C16H18F4O and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one
PubChem CID146389675
Molecular FormulaC16H18F4O
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Name3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one
SMILESCc1cc(C)c(C(F)(F)F)c(C2CC(=O)CCC2C)c1F
InChIInChI=1S/C16H18F4O/c1-8-4-5-11(21)7-12(8)13-14(16(18,19)20)9(2)6-10(3)15(13)17/h6,8,12H,4-5,7H2,1-3H3
InChIKeyGEPGPBABWWFKSO-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one?
The IUPAC name of 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one (CID 146389675) is 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one is Cc1cc(C)c(C(F)(F)F)c(C2CC(=O)CCC2C)c1F.
What is the InChIKey of 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one?
The InChIKey is GEPGPBABWWFKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4O/c1-8-4-5-11(21)7-12(8)13-14(16(18,19)20)9(2)6-10(3)15(13)17/h6,8,12H,4-5,7H2,1-3H3.
What are the key properties of 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one?
3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one has a molecular weight of 302.31 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 146389675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).