2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene

C26H33F3O — CID 58140715

IUPAC2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
SMILESCCCCCCCOc1ccc(C2CCC(c3ccc(C)cc3F)CC2)c(F)c1F
InChIInChI=1S/C26H33F3O/c1-3-4-5-6-7-16-30-24-15-14-22(25(28)26(24)29)20-11-9-19(10-12-20)21-13-8-18(2)17-23(21)27/h8,13-15,17,19-20H,3-7,9-12,16H2,1-2H3
InChIKeyWIQFZDCGYQJTHI-UHFFFAOYSA-N
MW418.54 g/mol
LogP8.20
Rot. Bonds9

About 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene

2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene (PubChem CID 58140715) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
PubChem CID58140715
Molecular FormulaC26H33F3O
Molecular Weight418.54 g/mol
Exact Mass418.25
IUPAC Name2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
SMILESCCCCCCCOc1ccc(C2CCC(c3ccc(C)cc3F)CC2)c(F)c1F
InChIInChI=1S/C26H33F3O/c1-3-4-5-6-7-16-30-24-15-14-22(25(28)26(24)29)20-11-9-19(10-12-20)21-13-8-18(2)17-23(21)27/h8,13-15,17,19-20H,3-7,9-12,16H2,1-2H3
InChIKeyWIQFZDCGYQJTHI-UHFFFAOYSA-N
XLogP8.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
CID 58141644
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene
CID 88856456
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene (CID 58140715) is 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene is CCCCCCCOc1ccc(C2CCC(c3ccc(C)cc3F)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene?
The InChIKey is WIQFZDCGYQJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O/c1-3-4-5-6-7-16-30-24-15-14-22(25(28)26(24)29)20-11-9-19(10-12-20)21-13-8-18(2)17-23(21)27/h8,13-15,17,19-20H,3-7,9-12,16H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene?
2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene has a molecular weight of 418.54 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene is sourced from PubChem (CID 58140715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).