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

C32H47F3 — CID 58953303

IUPAC3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
SMILESCCCC1CCC(/C=C/c2ccc(C3CCC(C4CCC(CC)CC4)CC3)c(F)c2C(F)F)CC1
InChIInChI=1S/C32H47F3/c1-3-5-23-6-8-24(9-7-23)12-15-28-20-21-29(31(33)30(28)32(34)35)27-18-16-26(17-19-27)25-13-10-22(4-2)11-14-25/h12,15,20-27,32H,3-11,13-14,16-19H2,1-2H3/b15-12+
InChIKeyBYSNHYGPOIBLPH-NTCAYCPXSA-N
MW488.72 g/mol
LogP10.87
Rot. Bonds8

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

3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene (PubChem CID 58953303) has the molecular formula C32H47F3 and a molecular weight of 488.72 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
PubChem CID58953303
Molecular FormulaC32H47F3
Molecular Weight488.72 g/mol
Exact Mass488.36
IUPAC Name3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
SMILESCCCC1CCC(/C=C/c2ccc(C3CCC(C4CCC(CC)CC4)CC3)c(F)c2C(F)F)CC1
InChIInChI=1S/C32H47F3/c1-3-5-23-6-8-24(9-7-23)12-15-28-20-21-29(31(33)30(28)32(34)35)27-18-16-26(17-19-27)25-13-10-22(4-2)11-14-25/h12,15,20-27,32H,3-11,13-14,16-19H2,1-2H3/b15-12+
InChIKeyBYSNHYGPOIBLPH-NTCAYCPXSA-N
XLogP10.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene
CID 143115066
2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
CID 123640258
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470250
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane
CID 89009092
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
CID 77470247
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
CID 77470253
1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[(Z)-2-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene;1-ethoxy-2,3-difluoro-4-[(Z)-2-fluoro-2-(4-propylcyclohexyl)ethenyl]benzene;1-ethoxy-2,3-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 158045404
2,3-difluoro-1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(1,2,2,2-tetradeuterio-1-fluoroethyl)benzene
CID 142671416

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene?
The IUPAC name of 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene (CID 58953303) is 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene?
The canonical SMILES for 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene is CCCC1CCC(/C=C/c2ccc(C3CCC(C4CCC(CC)CC4)CC3)c(F)c2C(F)F)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene?
The InChIKey is BYSNHYGPOIBLPH-NTCAYCPXSA-N. The full InChI is InChI=1S/C32H47F3/c1-3-5-23-6-8-24(9-7-23)12-15-28-20-21-29(31(33)30(28)32(34)35)27-18-16-26(17-19-27)25-13-10-22(4-2)11-14-25/h12,15,20-27,32H,3-11,13-14,16-19H2,1-2H3/b15-12+.
What are the key properties of 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene?
3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene has a molecular weight of 488.72 g/mol, XLogP of 10.87, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene is sourced from PubChem (CID 58953303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).