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

C29H41F3 — CID 143115066

IUPAC3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene
SMILESCC1CCC(/C=C/c2ccc(C3CCC(C4CCC(C)CC4)CC3)c(F)c2C(F)F)CC1
InChIInChI=1S/C29H41F3/c1-19-3-7-21(8-4-19)9-12-25-17-18-26(28(30)27(25)29(31)32)24-15-13-23(14-16-24)22-10-5-20(2)6-11-22/h9,12,17-24,29H,3-8,10-11,13-16H2,1-2H3/b12-9+
InChIKeyHJJBTVXONKPJLC-FMIVXFBMSA-N
MW446.64 g/mol
LogP9.70
Rot. Bonds5

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

3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene (PubChem CID 143115066) has the molecular formula C29H41F3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene.

Molecular Properties

Compound Name3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene
PubChem CID143115066
Molecular FormulaC29H41F3
Molecular Weight446.64 g/mol
Exact Mass446.32
IUPAC Name3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene
SMILESCC1CCC(/C=C/c2ccc(C3CCC(C4CCC(C)CC4)CC3)c(F)c2C(F)F)CC1
InChIInChI=1S/C29H41F3/c1-19-3-7-21(8-4-19)9-12-25-17-18-26(28(30)27(25)29(31)32)24-15-13-23(14-16-24)22-10-5-20(2)6-11-22/h9,12,17-24,29H,3-8,10-11,13-16H2,1-2H3/b12-9+
InChIKeyHJJBTVXONKPJLC-FMIVXFBMSA-N
XLogP9.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 58953303
2-(difluoromethyl)-3-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 143115205
1-[4-[2-(4-ethyl-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 77470717
2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 139334416
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
CID 123640258
1-ethenyl-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 90893098
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58140997
3-chloro-1-ethoxy-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 143286528
2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 76658190

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene?
The IUPAC name of 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene (CID 143115066) is 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene.
What is the SMILES notation for 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene?
The canonical SMILES for 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene is CC1CCC(/C=C/c2ccc(C3CCC(C4CCC(C)CC4)CC3)c(F)c2C(F)F)CC1.
What is the InChIKey of 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene?
The InChIKey is HJJBTVXONKPJLC-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H41F3/c1-19-3-7-21(8-4-19)9-12-25-17-18-26(28(30)27(25)29(31)32)24-15-13-23(14-16-24)22-10-5-20(2)6-11-22/h9,12,17-24,29H,3-8,10-11,13-16H2,1-2H3/b12-9+.
What are the key properties of 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene?
3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene has a molecular weight of 446.64 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene is sourced from PubChem (CID 143115066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).