(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile

C96H118F4N6O2 — CID 158793628

About (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile (PubChem CID 158793628) has the molecular formula C96H118F4N6O2 and a molecular weight of 1464.03 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile.

Molecular Properties

• Compound Name: (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile
• PubChem CID: 158793628
• Molecular Formula: C96H118F4N6O2
• Molecular Weight: 1464.03 g/mol
• Exact Mass: 1462.93
• IUPAC Name: (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile
• SMILES: CCCC1CCC(c2ccc(C#N)cc2)CC1.CCCCCC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1.CCCCCC1CCC(c2ccc(C#N)cc2)CC1.CCCCCCCC1CCC(c2ccc(C#N)cc2)CC1.CCCN(C)c1cc(F)c(C(=O)Oc2cc(F)c(C#N)c(F)c2)c(F)c1
• InChI: InChI=1S/C24H29N.C20H29N.C18H14F4N2O2.C18H25N.C16H21N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22;1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20;1-3-4-24(2)10-5-15(21)17(16(22)6-10)18(25)26-11-7-13(19)12(9-23)14(20)8-11;1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18;1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h8-9,12-17,19,21H,2-7,10-11H2,1H3;10-11,14-15,17,19H,2-9,12-13H2,1H3;5-8H,3-4H2,1-2H3;8-9,12-13,15,17H,2-7,10-11H2,1H3;6-7,10-11,13,15H,2-5,8-9H2,1H3
• InChIKey: ISOZCYAFVCEQIY-UHFFFAOYSA-N
• XLogP: 27.50
• TPSA: 148.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1464.03
LogP ≤ 5	27.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile?

The IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile (CID 158793628) is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile.

What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile?

The canonical SMILES for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile is CCCC1CCC(c2ccc(C#N)cc2)CC1.CCCCCC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1.CCCCCC1CCC(c2ccc(C#N)cc2)CC1.CCCCCCCC1CCC(c2ccc(C#N)cc2)CC1.CCCN(C)c1cc(F)c(C(=O)Oc2cc(F)c(C#N)c(F)c2)c(F)c1.

What is the InChIKey of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile?

The InChIKey is ISOZCYAFVCEQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N.C20H29N.C18H14F4N2O2.C18H25N.C16H21N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22;1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20;1-3-4-24(2)10-5-15(21)17(16(22)6-10)18(25)26-11-7-13(19)12(9-23)14(20)8-11;1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18;1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h8-9,12-17,19,21H,2-7,10-11H2,1H3;10-11,14-15,17,19H,2-9,12-13H2,1H3;5-8H,3-4H2,1-2H3;8-9,12-13,15,17H,2-7,10-11H2,1H3;6-7,10-11,13,15H,2-5,8-9H2,1H3.

What are the key properties of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile?

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile has a molecular weight of 1464.03 g/mol, XLogP of 27.50, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile is sourced from PubChem (CID 158793628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).