5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene

C31H41F3 — CID 70820995

IUPAC5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(-c4cc(F)c(CF)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H41F3/c1-2-3-4-22-7-13-25(14-8-22)26-15-9-23(10-16-26)5-6-24-11-17-27(18-12-24)28-19-30(33)29(21-32)31(34)20-28/h11-12,17-20,22-23,25-26H,2-10,13-16,21H2,1H3
InChIKeyZOJCHUMISWSHPX-UHFFFAOYSA-N
MW470.66 g/mol
LogP9.84
Rot. Bonds9

About 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene

5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene (PubChem CID 70820995) has the molecular formula C31H41F3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene.

Molecular Properties

Compound Name5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene
PubChem CID70820995
Molecular FormulaC31H41F3
Molecular Weight470.66 g/mol
Exact Mass470.32
IUPAC Name5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(-c4cc(F)c(CF)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H41F3/c1-2-3-4-22-7-13-25(14-8-22)26-15-9-23(10-16-26)5-6-24-11-17-27(18-12-24)28-19-30(33)29(21-32)31(34)20-28/h11-12,17-20,22-23,25-26H,2-10,13-16,21H2,1H3
InChIKeyZOJCHUMISWSHPX-UHFFFAOYSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[4-(fluoromethyl)phenyl]benzene
CID 21265275
2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 140976280
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
2-fluoro-4-[4-(2-fluoroethyl)phenyl]-1-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21265276
ethyl-[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]silane
CID 123749784
[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3,5-difluorophenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 88998962
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
CID 23364828
CID 23364828
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
CID 23364708
CID 23364708

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene?
The IUPAC name of 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene (CID 70820995) is 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene.
What is the SMILES notation for 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene?
The canonical SMILES for 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene is CCCCC1CCC(C2CCC(CCc3ccc(-c4cc(F)c(CF)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene?
The InChIKey is ZOJCHUMISWSHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3/c1-2-3-4-22-7-13-25(14-8-22)26-15-9-23(10-16-26)5-6-24-11-17-27(18-12-24)28-19-30(33)29(21-32)31(34)20-28/h11-12,17-20,22-23,25-26H,2-10,13-16,21H2,1H3.
What are the key properties of 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene?
5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene has a molecular weight of 470.66 g/mol, XLogP of 9.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene is sourced from PubChem (CID 70820995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).