1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

C15H12F3NO3 — CID 142633412

IUPAC1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1C1CC1
InChIInChI=1S/C15H12F3NO3/c1-2-9-10(15(21)22)14(20)7-5-8(16)11(17)12(18)13(7)19(9)6-3-4-6/h5-6H,2-4H2,1H3,(H,21,22)
InChIKeyAFWYEHAOSYVPDF-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.01
Rot. Bonds3

About 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 142633412) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID142633412
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1C1CC1
InChIInChI=1S/C15H12F3NO3/c1-2-9-10(15(21)22)14(20)7-5-8(16)11(17)12(18)13(7)19(9)6-3-4-6/h5-6H,2-4H2,1H3,(H,21,22)
InChIKeyAFWYEHAOSYVPDF-UHFFFAOYSA-N
XLogP3.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 66604939
8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66604499
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249
7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 68992227
1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
CID 87070752
20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid
CID 68525927
6-chloro-20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,18-nonaene-18-carboxylic acid
CID 68520976
3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82240235
1-cyclopropyl-2-ethyl-6,7-difluoro-8-[3-[(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinoline-3-carboxylic acid
CID 66605861
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (CID 142633412) is 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is CCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AFWYEHAOSYVPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-2-9-10(15(21)22)14(20)7-5-8(16)11(17)12(18)13(7)19(9)6-3-4-6/h5-6H,2-4H2,1H3,(H,21,22).
What are the key properties of 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142633412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).