1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene

C27H39F5 — CID 22373797

IUPAC1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
SMILESCCC(C)CCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H39F5/c1-3-18(2)4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-24(28)26(25(29)17-23)27(30,31)32/h16-22H,3-15H2,1-2H3
InChIKeyZKDDNUZZBMSCCJ-UHFFFAOYSA-N
MW458.60 g/mol
LogP9.67
Rot. Bonds8

About 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene

1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene (PubChem CID 22373797) has the molecular formula C27H39F5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
PubChem CID22373797
Molecular FormulaC27H39F5
Molecular Weight458.60 g/mol
Exact Mass458.30
IUPAC Name1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
SMILESCCC(C)CCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H39F5/c1-3-18(2)4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-24(28)26(25(29)17-23)27(30,31)32/h16-22H,3-15H2,1-2H3
InChIKeyZKDDNUZZBMSCCJ-UHFFFAOYSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 144971677
2-fluoro-4-[2-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-1-(trifluoromethyl)benzene
CID 22373784
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethyl)benzene
CID 54565948
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902
1,3-difluoro-5-(4-prop-2-enylcyclohexyl)-2-(trifluoromethyl)benzene
CID 18658497
2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
CID 19702571
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
3-methylpentylcyclopropane
CID 56979389
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2-difluoroethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 123945643

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene (CID 22373797) is 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene is CCC(C)CCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The InChIKey is ZKDDNUZZBMSCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F5/c1-3-18(2)4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-24(28)26(25(29)17-23)27(30,31)32/h16-22H,3-15H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene has a molecular weight of 458.60 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 22373797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).