2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene

C23H31F3 — CID 143115205

IUPAC2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene
SMILESCc1ccc(C2CCC(/C=C/C3CCC(C)CC3)CC2)c(F)c1C(F)F
InChIInChI=1S/C23H31F3/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22(20)24)23(25)26/h5,8-9,14-15,17-19,23H,3-4,6-7,10-13H2,1-2H3/b9-8+
InChIKeySKPAMZRXGSWJNY-CMDGGOBGSA-N
MW364.50 g/mol
LogP7.73
Rot. Bonds4

About 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene

2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene (PubChem CID 143115205) has the molecular formula C23H31F3 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene
PubChem CID143115205
Molecular FormulaC23H31F3
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene
SMILESCc1ccc(C2CCC(/C=C/C3CCC(C)CC3)CC2)c(F)c1C(F)F
InChIInChI=1S/C23H31F3/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22(20)24)23(25)26/h5,8-9,14-15,17-19,23H,3-4,6-7,10-13H2,1-2H3/b9-8+
InChIKeySKPAMZRXGSWJNY-CMDGGOBGSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene
CID 143115066
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 58953303
2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 76658190
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-(4-methylphenyl)benzene
CID 157170192
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-methylbenzene;methane;molecular hydrogen
CID 158570343
4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)dibenzofuran;molecular hydrogen
CID 160681827
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
1-ethenyl-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 90893098
1-[4-[2-(4-ethyl-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 77470717
2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene
CID 139334345
2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane
CID 91273380

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene?
The IUPAC name of 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene (CID 143115205) is 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene.
What is the SMILES notation for 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene?
The canonical SMILES for 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene is Cc1ccc(C2CCC(/C=C/C3CCC(C)CC3)CC2)c(F)c1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene?
The InChIKey is SKPAMZRXGSWJNY-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H31F3/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22(20)24)23(25)26/h5,8-9,14-15,17-19,23H,3-4,6-7,10-13H2,1-2H3/b9-8+.
What are the key properties of 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene?
2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene has a molecular weight of 364.50 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene is sourced from PubChem (CID 143115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).