1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile

C13H7F3N2O — CID 14302347

IUPAC1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile
SMILESN#Cc1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H7F3N2O/c14-9-3-8-12(11(16)10(9)15)18(7-1-2-7)5-6(4-17)13(8)19/h3,5,7H,1-2H2
InChIKeyIUBXBXYLGJKONT-UHFFFAOYSA-N
MW264.21 g/mol
LogP2.63
Rot. Bonds1

About 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile

1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile (PubChem CID 14302347) has the molecular formula C13H7F3N2O and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile
PubChem CID14302347
Molecular FormulaC13H7F3N2O
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile
SMILESN#Cc1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H7F3N2O/c14-9-3-8-12(11(16)10(9)15)18(7-1-2-7)5-6(4-17)13(8)19/h3,5,7H,1-2H2
InChIKeyIUBXBXYLGJKONT-UHFFFAOYSA-N
XLogP2.63
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67565236
methyl 7-chloro-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 18351232
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate
CID 71289876
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472
methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 70374681
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
7-(cyclohexylamino)-6-fluoro-4-oxo-1-pyrrolidin-3-ylquinoline-3-carbonitrile
CID 66636765
7-amino-6-chloro-1-cyclopropyl-8-fluoro-3-methylquinolin-4-one
CID 57066161

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile (CID 14302347) is 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile is N#Cc1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile?
The InChIKey is IUBXBXYLGJKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O/c14-9-3-8-12(11(16)10(9)15)18(7-1-2-7)5-6(4-17)13(8)19/h3,5,7H,1-2H2.
What are the key properties of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile?
1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile has a molecular weight of 264.21 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 14302347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).