4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile

C16H6ClF3N2O — CID 164916772

IUPAC4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)c(-c2cc(=O)c3c(F)c(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C16H6ClF3N2O/c17-9-2-1-7(6-21)3-8(9)11-5-13(23)14-12(22-11)4-10(18)15(19)16(14)20/h1-5H,(H,22,23)
InChIKeyVJBKDQUFDOJDNK-UHFFFAOYSA-N
MW334.68 g/mol
LogP4.14
Rot. Bonds1

About 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile

4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile (PubChem CID 164916772) has the molecular formula C16H6ClF3N2O and a molecular weight of 334.68 g/mol. Its IUPAC name is 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
PubChem CID164916772
Molecular FormulaC16H6ClF3N2O
Molecular Weight334.68 g/mol
Exact Mass334.01
IUPAC Name4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)c(-c2cc(=O)c3c(F)c(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C16H6ClF3N2O/c17-9-2-1-7(6-21)3-8(9)11-5-13(23)14-12(22-11)4-10(18)15(19)16(14)20/h1-5H,(H,22,23)
InChIKeyVJBKDQUFDOJDNK-UHFFFAOYSA-N
XLogP4.14
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile?
The IUPAC name of 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile (CID 164916772) is 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile?
The canonical SMILES for 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile is N#Cc1ccc(Cl)c(-c2cc(=O)c3c(F)c(F)c(F)cc3[nH]2)c1.
What is the InChIKey of 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile?
The InChIKey is VJBKDQUFDOJDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6ClF3N2O/c17-9-2-1-7(6-21)3-8(9)11-5-13(23)14-12(22-11)4-10(18)15(19)16(14)20/h1-5H,(H,22,23).
What are the key properties of 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile?
4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile has a molecular weight of 334.68 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile is sourced from PubChem (CID 164916772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).