1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene

C28H35F3S — CID 101049652

IUPAC1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene
SMILESFc1ccc(C2CCC(C3CCC(CCC(F)CSc4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C28H35F3S/c29-25(19-32-26-4-2-1-3-5-26)16-8-20-6-9-21(10-7-20)22-11-13-23(14-12-22)24-15-17-27(30)28(31)18-24/h1-5,15,17-18,20-23,25H,6-14,16,19H2
InChIKeyBFRGBUMQAMGAMN-UHFFFAOYSA-N
MW460.65 g/mol
LogP8.96
Rot. Bonds8

About 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene

1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 101049652) has the molecular formula C28H35F3S and a molecular weight of 460.65 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene
PubChem CID101049652
Molecular FormulaC28H35F3S
Molecular Weight460.65 g/mol
Exact Mass460.24
IUPAC Name1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene
SMILESFc1ccc(C2CCC(C3CCC(CCC(F)CSc4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C28H35F3S/c29-25(19-32-26-4-2-1-3-5-26)16-8-20-6-9-21(10-7-20)22-11-13-23(14-12-22)24-15-17-27(30)28(31)18-24/h1-5,15,17-18,20-23,25H,6-14,16,19H2
InChIKeyBFRGBUMQAMGAMN-UHFFFAOYSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene (CID 101049652) is 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene is Fc1ccc(C2CCC(C3CCC(CCC(F)CSc4ccccc4)CC3)CC2)cc1F.
What is the InChIKey of 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is BFRGBUMQAMGAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3S/c29-25(19-32-26-4-2-1-3-5-26)16-8-20-6-9-21(10-7-20)22-11-13-23(14-12-22)24-15-17-27(30)28(31)18-24/h1-5,15,17-18,20-23,25H,6-14,16,19H2.
What are the key properties of 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene?
1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 460.65 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 101049652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).