1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine

C45H57F3N2 — CID 162147977

About 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine

1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine (PubChem CID 162147977) has the molecular formula C45H57F3N2 and a molecular weight of 682.96 g/mol. Its IUPAC name is 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine.

Molecular Properties

• Compound Name: 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine
• PubChem CID: 162147977
• Molecular Formula: C45H57F3N2
• Molecular Weight: 682.96 g/mol
• Exact Mass: 682.45
• IUPAC Name: 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine
• SMILES: CC1CCC(C2CCC(CCc3ccc(F)cc3)CC2)CC1.CC1CCC(c2ccc(F)cc2)CC1.Cc1cnc(-c2ccc(F)cc2)nc1
• InChI: InChI=1S/C21H31F.C13H17F.C11H9FN2/c1-16-2-10-19(11-3-16)20-12-6-17(7-13-20)4-5-18-8-14-21(22)15-9-18;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-8-6-13-11(14-7-8)9-2-4-10(12)5-3-9/h8-9,14-17,19-20H,2-7,10-13H2,1H3;6-11H,2-5H2,1H3;2-7H,1H3
• InChIKey: ZKUXSUOCIZYLMZ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.96
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine?

The IUPAC name of 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine (CID 162147977) is 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine.

What is the SMILES notation for 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine?

The canonical SMILES for 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine is CC1CCC(C2CCC(CCc3ccc(F)cc3)CC2)CC1.CC1CCC(c2ccc(F)cc2)CC1.Cc1cnc(-c2ccc(F)cc2)nc1.

What is the InChIKey of 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine?

The InChIKey is ZKUXSUOCIZYLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F.C13H17F.C11H9FN2/c1-16-2-10-19(11-3-16)20-12-6-17(7-13-20)4-5-18-8-14-21(22)15-9-18;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-8-6-13-11(14-7-8)9-2-4-10(12)5-3-9/h8-9,14-17,19-20H,2-7,10-13H2,1H3;6-11H,2-5H2,1H3;2-7H,1H3.

What are the key properties of 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine?

1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine has a molecular weight of 682.96 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine is sourced from PubChem (CID 162147977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).