2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one

C14H16F2O — CID 105404505

IUPAC2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H16F2O/c1-9-2-3-14(17)11(4-9)5-10-6-12(15)8-13(16)7-10/h6-9,11H,2-5H2,1H3
InChIKeyAFDLEVMBGVWEOV-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.51
Rot. Bonds2

About 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one

2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one (PubChem CID 105404505) has the molecular formula C14H16F2O and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one
PubChem CID105404505
Molecular FormulaC14H16F2O
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H16F2O/c1-9-2-3-14(17)11(4-9)5-10-6-12(15)8-13(16)7-10/h6-9,11H,2-5H2,1H3
InChIKeyAFDLEVMBGVWEOV-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one (CID 105404505) is 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one is CC1CCC(=O)C(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one?
The InChIKey is AFDLEVMBGVWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O/c1-9-2-3-14(17)11(4-9)5-10-6-12(15)8-13(16)7-10/h6-9,11H,2-5H2,1H3.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one?
2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one has a molecular weight of 238.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 105404505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).