2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone

C22H30F2O — CID 22886891

IUPAC2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone
SMILESCc1ccc(C2CCC(CC(=O)C3CCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O/c1-14-3-8-18(9-4-14)20(25)13-16-6-10-17(11-7-16)19-12-5-15(2)21(23)22(19)24/h5,12,14,16-18H,3-4,6-11,13H2,1-2H3
InChIKeyACHGWVMEGADASX-UHFFFAOYSA-N
MW348.48 g/mol
LogP6.33
Rot. Bonds4

About 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone

2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone (PubChem CID 22886891) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone
PubChem CID22886891
Molecular FormulaC22H30F2O
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone
SMILESCc1ccc(C2CCC(CC(=O)C3CCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O/c1-14-3-8-18(9-4-14)20(25)13-16-6-10-17(11-7-16)19-12-5-15(2)21(23)22(19)24/h5,12,14,16-18H,3-4,6-11,13H2,1-2H3
InChIKeyACHGWVMEGADASX-UHFFFAOYSA-N
XLogP6.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(p-Tolyl)-2-butanone
CID 5463908
(+)-Turmerone
CID 160512
2-Methyl-6-(4-methylphenyl)hept-2-en-4-one
CID 558221
3-Benzyl-4-heptanone
CID 5463905
1,1-Diphenylacetone
CID 69907
3-Phenylcyclohexanone
CID 273661
4-Phenylcyclohexanone
CID 78605
1-(4-Cyclohexylphenyl)ethan-1-one
CID 87715
1,1,1-Trifluoro-8-phenyl-octan-2-one
CID 9813810
2-Phenylcyclohexanone
CID 95592
13-Methyl-4,4-bisnor-8,11,13-podocarpatrien-3-one
CID 6708561
1,5-Diphenylpentan-3-one
CID 21496

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone?
The IUPAC name of 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone (CID 22886891) is 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone?
The canonical SMILES for 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone is Cc1ccc(C2CCC(CC(=O)C3CCC(C)CC3)CC2)c(F)c1F.
What is the InChIKey of 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone?
The InChIKey is ACHGWVMEGADASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O/c1-14-3-8-18(9-4-14)20(25)13-16-6-10-17(11-7-16)19-12-5-15(2)21(23)22(19)24/h5,12,14,16-18H,3-4,6-11,13H2,1-2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone?
2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone has a molecular weight of 348.48 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1-(4-methylcyclohexyl)ethanone is sourced from PubChem (CID 22886891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).