4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene

C21H28ClF — CID 18656305

IUPAC4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)cc1F
InChIInChI=1S/C21H28ClF/c1-15-2-5-20(14-21(15)23)19-10-8-18(9-11-19)17-6-3-16(4-7-17)12-13-22/h2,5,12-14,16-19H,3-4,6-11H2,1H3/b13-12+
InChIKeyQKQMHHYIJGYGBO-OUKQBFOZSA-N
MW334.91 g/mol
LogP6.97
Rot. Bonds3

About 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene

4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene (PubChem CID 18656305) has the molecular formula C21H28ClF and a molecular weight of 334.91 g/mol. Its IUPAC name is 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene
PubChem CID18656305
Molecular FormulaC21H28ClF
Molecular Weight334.91 g/mol
Exact Mass334.19
IUPAC Name4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)cc1F
InChIInChI=1S/C21H28ClF/c1-15-2-5-20(14-21(15)23)19-10-8-18(9-11-19)17-6-3-16(4-7-17)12-13-22/h2,5,12-14,16-19H,3-4,6-11H2,1H3/b13-12+
InChIKeyQKQMHHYIJGYGBO-OUKQBFOZSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.91
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene with MolForge

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Related Compounds

4-cyclopropyl-2-fluoro-1-methylbenzene;ethane
CID 177038852
1,4-bis[4-[(E)-2-chloroethenyl]cyclohexyl]benzene
CID 18656188
cyclohexylcyclohexane;2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 91598886
1-ethyl-2,3-difluoro-4-[(E)-2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]ethenyl]benzene
CID 58141399
1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
CID 18656241
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
[4-(3-fluoro-4-methylphenyl)cyclohexyl]methylsilane
CID 137329605
CID 20663586
CID 20663586
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
1-[4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 54303334
1-fluoro-2-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 23574055

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene (CID 18656305) is 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene is Cc1ccc(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)cc1F.
What is the InChIKey of 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene?
The InChIKey is QKQMHHYIJGYGBO-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H28ClF/c1-15-2-5-20(14-21(15)23)19-10-8-18(9-11-19)17-6-3-16(4-7-17)12-13-22/h2,5,12-14,16-19H,3-4,6-11H2,1H3/b13-12+.
What are the key properties of 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene?
4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene has a molecular weight of 334.91 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 18656305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).