2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one

C21H28F2O — CID 54076959

IUPAC2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one
SMILESCCCC1CCC(c2ccc(C3CCCCC3=O)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O/c1-2-5-14-8-10-15(11-9-14)16-12-13-18(21(23)20(16)22)17-6-3-4-7-19(17)24/h12-15,17H,2-11H2,1H3
InChIKeyMKJNWMHMOIILRJ-UHFFFAOYSA-N
MW334.45 g/mol
LogP6.27
Rot. Bonds4

About 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one

2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one (PubChem CID 54076959) has the molecular formula C21H28F2O and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one
PubChem CID54076959
Molecular FormulaC21H28F2O
Molecular Weight334.45 g/mol
Exact Mass334.21
IUPAC Name2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one
SMILESCCCC1CCC(c2ccc(C3CCCCC3=O)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O/c1-2-5-14-8-10-15(11-9-14)16-12-13-18(21(23)20(16)22)17-6-3-4-7-19(17)24/h12-15,17H,2-11H2,1H3
InChIKeyMKJNWMHMOIILRJ-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331721
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
2,3-difluoro-1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(1,2,2,2-tetradeuterio-1-fluoroethyl)benzene
CID 142671416
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one?
The IUPAC name of 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one (CID 54076959) is 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one is CCCC1CCC(c2ccc(C3CCCCC3=O)c(F)c2F)CC1.
What is the InChIKey of 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one?
The InChIKey is MKJNWMHMOIILRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O/c1-2-5-14-8-10-15(11-9-14)16-12-13-18(21(23)20(16)22)17-6-3-4-7-19(17)24/h12-15,17H,2-11H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one?
2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one has a molecular weight of 334.45 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 54076959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).