1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene

C31H39F3 — CID 77470247

IUPAC1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
SMILESCCCc1ccc(C2CCC(C=Cc3ccc(C4CCC(CC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C31H39F3/c1-3-5-23-11-18-27(29(32)20-23)24-14-8-22(9-15-24)10-16-26-17-19-28(31(34)30(26)33)25-12-6-21(4-2)7-13-25/h10-11,16-22,24-25H,3-9,12-15H2,1-2H3
InChIKeyQYTJRLMMNIYCRE-UHFFFAOYSA-N
MW468.65 g/mol
LogP9.73
Rot. Bonds7

About 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene

1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene (PubChem CID 77470247) has the molecular formula C31H39F3 and a molecular weight of 468.65 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
PubChem CID77470247
Molecular FormulaC31H39F3
Molecular Weight468.65 g/mol
Exact Mass468.30
IUPAC Name1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
SMILESCCCc1ccc(C2CCC(C=Cc3ccc(C4CCC(CC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C31H39F3/c1-3-5-23-11-18-27(29(32)20-23)24-14-8-22(9-15-24)10-16-26-17-19-28(31(34)30(26)33)25-12-6-21(4-2)7-13-25/h10-11,16-22,24-25H,3-9,12-15H2,1-2H3
InChIKeyQYTJRLMMNIYCRE-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
CID 77470253
1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470250
1-(4-ethylphenyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
CID 77470319
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
1-[4-[2-(4-ethyl-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 77470717
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58140997
1-(4-ethenylcyclohexyl)-2-fluoro-4-propylbenzene
CID 71422815
1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 77469312
1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 58140601
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
CID 58141647
3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 58953303

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene?
The IUPAC name of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene (CID 77470247) is 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene is CCCc1ccc(C2CCC(C=Cc3ccc(C4CCC(CC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene?
The InChIKey is QYTJRLMMNIYCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3/c1-3-5-23-11-18-27(29(32)20-23)24-14-8-22(9-15-24)10-16-26-17-19-28(31(34)30(26)33)25-12-6-21(4-2)7-13-25/h10-11,16-22,24-25H,3-9,12-15H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene?
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene has a molecular weight of 468.65 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene is sourced from PubChem (CID 77470247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).