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

C27H25F5 — CID 118858786

IUPAC2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H25F5/c1-16-2-5-18(6-3-16)19-8-10-20(11-9-19)22-13-12-21(25(30)26(22)31)7-4-17-14-23(28)27(32)24(29)15-17/h8-16,18H,2-7H2,1H3
InChIKeyUZXHJEMITWUYLV-UHFFFAOYSA-N
MW444.49 g/mol
LogP8.13
Rot. Bonds5

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

2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene (PubChem CID 118858786) has the molecular formula C27H25F5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
PubChem CID118858786
Molecular FormulaC27H25F5
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H25F5/c1-16-2-5-18(6-3-16)19-8-10-20(11-9-19)22-13-12-21(25(30)26(22)31)7-4-17-14-23(28)27(32)24(29)15-17/h8-16,18H,2-7H2,1H3
InChIKeyUZXHJEMITWUYLV-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 58.13
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-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858785
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858776
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-prop-2-enylphenyl)benzene
CID 59791157
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]ethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 143909052
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
1,3-difluoro-5-[2-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl]-2-(trifluoromethyl)benzene
CID 162555993
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]benzene;2,3-difluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 159331661

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene (CID 118858786) is 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene is CC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
The InChIKey is UZXHJEMITWUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5/c1-16-2-5-18(6-3-16)19-8-10-20(11-9-19)22-13-12-21(25(30)26(22)31)7-4-17-14-23(28)27(32)24(29)15-17/h8-16,18H,2-7H2,1H3.
What are the key properties of 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene has a molecular weight of 444.49 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene is sourced from PubChem (CID 118858786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).