3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen

C54H68ClF5 — CID 158037623

About 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen

3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen (PubChem CID 158037623) has the molecular formula C54H68ClF5 and a molecular weight of 847.58 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen.

Molecular Properties

• Compound Name: 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen
• PubChem CID: 158037623
• Molecular Formula: C54H68ClF5
• Molecular Weight: 847.58 g/mol
• Exact Mass: 846.49
• IUPAC Name: 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen
• SMILES: Cc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.Cc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.Cc1ccc(C2CCC(C)CC2)c(Cl)c1F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C20H22F2.C14H18ClF.3H2/c2*1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(21)20(18)22;1-9-3-6-11(7-4-9)12-8-5-10(2)14(16)13(12)15;;;/h2*5,8-13,15H,3-4,6-7H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3;3*1H
• InChIKey: FHYKXDZRNDHSCL-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.58
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen?

The IUPAC name of 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen (CID 158037623) is 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen.

What is the SMILES notation for 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen?

The canonical SMILES for 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen is Cc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.Cc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.Cc1ccc(C2CCC(C)CC2)c(Cl)c1F.[H][H].[H][H].[H][H].

What is the InChIKey of 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen?

The InChIKey is FHYKXDZRNDHSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22F2.C14H18ClF.3H2/c2*1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(21)20(18)22;1-9-3-6-11(7-4-9)12-8-5-10(2)14(16)13(12)15;;;/h2*5,8-13,15H,3-4,6-7H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3;3*1H.

What are the key properties of 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen?

3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen has a molecular weight of 847.58 g/mol, XLogP of 18.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen is sourced from PubChem (CID 158037623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).