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

C25H28F6 — CID 19702520

IUPAC1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESCCC(C)CCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H28F6/c1-3-15(2)4-5-16-6-8-17(9-7-16)18-10-11-20(21(26)12-18)19-13-22(27)24(23(28)14-19)25(29,30)31/h10-17H,3-9H2,1-2H3
InChIKeyZXMNOXLCQKXVMX-UHFFFAOYSA-N
MW442.49 g/mol
LogP8.89
Rot. Bonds6

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

1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (PubChem CID 19702520) has the molecular formula C25H28F6 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
PubChem CID19702520
Molecular FormulaC25H28F6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESCCC(C)CCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H28F6/c1-3-15(2)4-5-16-6-8-17(9-7-16)18-10-11-20(21(26)12-18)19-13-22(27)24(23(28)14-19)25(29,30)31/h10-17H,3-9H2,1-2H3
InChIKeyZXMNOXLCQKXVMX-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 22373797
5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 144971677
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene
CID 22080196
2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
CID 19702571
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-fluoro-4-[2-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-1-(trifluoromethyl)benzene
CID 22373784
2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
CID 89134784
5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 15509288
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (CID 19702520) is 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is CCC(C)CCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is ZXMNOXLCQKXVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6/c1-3-15(2)4-5-16-6-8-17(9-7-16)18-10-11-20(21(26)12-18)19-13-22(27)24(23(28)14-19)25(29,30)31/h10-17H,3-9H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 442.49 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 19702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).