3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile

C28H25ClF2N2 — CID 11374665

About 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile

3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile (PubChem CID 11374665) has the molecular formula C28H25ClF2N2 and a molecular weight of 462.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile
• PubChem CID: 11374665
• Molecular Formula: C28H25ClF2N2
• Molecular Weight: 462.97 g/mol
• Exact Mass: 462.17
• IUPAC Name: 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile
• SMILES: CC(C)(C)C(=C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H25ClF2N2/c1-28(2,3)26(21-12-24(30)14-25(31)13-21)22-16-33(17-22)27(19-7-9-23(29)10-8-19)20-6-4-5-18(11-20)15-32/h4-14,27H,16-17H2,1-3H3
• InChIKey: YBNGGOLHSADUAS-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.97
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile (CID 11374665) is 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile is CC(C)(C)C(=C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1)c1cc(F)cc(F)c1.

What is the InChIKey of 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile?

The InChIKey is YBNGGOLHSADUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2/c1-28(2,3)26(21-12-24(30)14-25(31)13-21)22-16-33(17-22)27(19-7-9-23(29)10-8-19)20-6-4-5-18(11-20)15-32/h4-14,27H,16-17H2,1-3H3.

What are the key properties of 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile?

3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 462.97 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11374665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).