2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene

C25H30F4O — CID 19702571

IUPAC2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
SMILESCCC(C)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H30F4O/c1-3-17(2)4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(23(26)16-22)30-25(27,28)29/h10-19H,3-9H2,1-2H3
InChIKeyAOUCKESIMSDTPN-UHFFFAOYSA-N
MW422.51 g/mol
LogP8.49
Rot. Bonds7

About 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene (PubChem CID 19702571) has the molecular formula C25H30F4O and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
PubChem CID19702571
Molecular FormulaC25H30F4O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
SMILESCCC(C)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H30F4O/c1-3-17(2)4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(23(26)16-22)30-25(27,28)29/h10-19H,3-9H2,1-2H3
InChIKeyAOUCKESIMSDTPN-UHFFFAOYSA-N
XLogP8.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 22080372
5-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-propylcyclohexyl)phenyl]benzene;5-[4-(4-ethylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 161310838
1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702461
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
CID 139710938
1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene
CID 22373761
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080455
2-but-3-enyl-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866202
4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 54283723
4-[[4-(4-butylcyclohexyl)phenyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139748632
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene (CID 19702571) is 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene is CCC(C)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene?
The InChIKey is AOUCKESIMSDTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4O/c1-3-17(2)4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(23(26)16-22)30-25(27,28)29/h10-19H,3-9H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene has a molecular weight of 422.51 g/mol, XLogP of 8.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 19702571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).