2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one

C15H19FO — CID 114346454

IUPAC2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one
SMILESCc1cc(F)ccc1CC1CC(C)CCC1=O
InChIInChI=1S/C15H19FO/c1-10-3-6-15(17)13(7-10)9-12-4-5-14(16)8-11(12)2/h4-5,8,10,13H,3,6-7,9H2,1-2H3
InChIKeyQQVWWMNOXMVDBC-UHFFFAOYSA-N
MW234.31 g/mol
LogP3.68
Rot. Bonds2

About 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one

2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one (PubChem CID 114346454) has the molecular formula C15H19FO and a molecular weight of 234.31 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one
PubChem CID114346454
Molecular FormulaC15H19FO
Molecular Weight234.31 g/mol
Exact Mass234.14
IUPAC Name2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one
SMILESCc1cc(F)ccc1CC1CC(C)CCC1=O
InChIInChI=1S/C15H19FO/c1-10-3-6-15(17)13(7-10)9-12-4-5-14(16)8-11(12)2/h4-5,8,10,13H,3,6-7,9H2,1-2H3
InChIKeyQQVWWMNOXMVDBC-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one
CID 106468791
2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one
CID 105404505
2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one
CID 65316741
4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one
CID 59889693
3-[(4-fluoro-2-methylphenyl)methyl]cyclobutan-1-amine
CID 130531868
4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
CID 79416685
cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
CID 124511940
N-[[2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexyl]methyl]cyclopropanamine
CID 114350178
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methylcyclohexan-1-one
CID 62612853
2-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-N-propylcyclohexan-1-amine
CID 114346488
3-[(4-fluoro-2-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 114349423
2-[(2-bromo-5-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one (CID 114346454) is 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one is Cc1cc(F)ccc1CC1CC(C)CCC1=O.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one?
The InChIKey is QQVWWMNOXMVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO/c1-10-3-6-15(17)13(7-10)9-12-4-5-14(16)8-11(12)2/h4-5,8,10,13H,3,6-7,9H2,1-2H3.
What are the key properties of 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one?
2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one has a molecular weight of 234.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 114346454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).