3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C21H30ClF — CID 158163043

IUPAC3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCc1cc(C)c(C2CCC(C3CCC(C)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C21H30ClF/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)19-14(2)12-15(3)21(23)20(19)22/h12-13,16-18H,4-11H2,1-3H3
InChIKeyKFZHCSYAPJDMAO-UHFFFAOYSA-N
MW336.92 g/mol
LogP7.20
Rot. Bonds2

About 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 158163043) has the molecular formula C21H30ClF and a molecular weight of 336.92 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID158163043
Molecular FormulaC21H30ClF
Molecular Weight336.92 g/mol
Exact Mass336.20
IUPAC Name3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCc1cc(C)c(C2CCC(C3CCC(C)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C21H30ClF/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)19-14(2)12-15(3)21(23)20(19)22/h12-13,16-18H,4-11H2,1-3H3
InChIKeyKFZHCSYAPJDMAO-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.92
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 158163044
2-fluoro-1,3-dimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 134509872
3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane
CID 177009618
bis(2-chloro-3-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);bis(3-chloro-2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);2,3-difluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethenyl]phenyl]benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen
CID 167700283
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
1-fluoro-2-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 23574055
3,3,4,5-tetrafluoro-6-methyl-2-[4-(4-methylcyclohexyl)cyclohexyl]-1,2-dihydroindene
CID 126591053
2,3-difluoro-1,5-dimethyl-4-(4-methylcyclohexen-1-yl)benzene;2,3-difluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene
CID 167660699
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline
CID 90936295
1-chloro-3-methyl-2-(4-methylcyclohexyl)benzene
CID 163634029
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 158163043) is 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is Cc1cc(C)c(C2CCC(C3CCC(C)CC3)CC2)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is KFZHCSYAPJDMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)19-14(2)12-15(3)21(23)20(19)22/h12-13,16-18H,4-11H2,1-3H3.
What are the key properties of 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 336.92 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 158163043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).