1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

C28H27F5 — CID 118912527

IUPAC1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C28H27F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)22-13-14-23(27(32)26(22)31)21-15-24(29)28(33)25(30)16-21/h9-18H,2-8H2,1H3
InChIKeyUHNMDEYHSRPWAS-UHFFFAOYSA-N
MW458.51 g/mol
LogP9.18
Rot. Bonds6

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

1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 118912527) has the molecular formula C28H27F5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
PubChem CID118912527
Molecular FormulaC28H27F5
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C28H27F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)22-13-14-23(27(32)26(22)31)21-15-24(29)28(33)25(30)16-21/h9-18H,2-8H2,1H3
InChIKeyUHNMDEYHSRPWAS-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene
CID 67595250
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
CID 162030737
CID 162030737
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
tris(4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);tris(4-[4-(4-ethylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);bis(2-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-(4-methylphenyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene)
CID 160613322
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (CID 118912527) is 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is CCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is UHNMDEYHSRPWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)22-13-14-23(27(32)26(22)31)21-15-24(29)28(33)25(30)16-21/h9-18H,2-8H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 458.51 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 118912527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).