3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

C23H22F2N2O — CID 145469749

About 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (PubChem CID 145469749) has the molecular formula C23H22F2N2O and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
• PubChem CID: 145469749
• Molecular Formula: C23H22F2N2O
• Molecular Weight: 380.44 g/mol
• Exact Mass: 380.17
• IUPAC Name: 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
• SMILES: CCc1cc2ccc(C(C)(C#N)Cc3ccc(C(C)(F)F)cc3)cc2[nH]c1=O
• InChI: InChI=1S/C23H22F2N2O/c1-4-16-11-17-7-10-19(12-20(17)27-21(16)28)22(2,14-26)13-15-5-8-18(9-6-15)23(3,24)25/h5-12H,4,13H2,1-3H3,(H,27,28)
• InChIKey: YJASGWQKYHCKAC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 56.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.44
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?

The IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (CID 145469749) is 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.

What is the SMILES notation for 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?

The canonical SMILES for 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)Cc3ccc(C(C)(F)F)cc3)cc2[nH]c1=O.

What is the InChIKey of 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?

The InChIKey is YJASGWQKYHCKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O/c1-4-16-11-17-7-10-19(12-20(17)27-21(16)28)22(2,14-26)13-15-5-8-18(9-6-15)23(3,24)25/h5-12H,4,13H2,1-3H3,(H,27,28).

What are the key properties of 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?

3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 380.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 145469749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).