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

C14H12F3NO3 — CID 23043249

IUPAC1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1CC
InChIInChI=1S/C14H12F3NO3/c1-3-8-9(14(20)21)13(19)6-5-7(15)10(16)11(17)12(6)18(8)4-2/h5H,3-4H2,1-2H3,(H,20,21)
InChIKeyBJUJYESZQDISBO-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.70
Rot. Bonds3

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

1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 23043249) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID23043249
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1CC
InChIInChI=1S/C14H12F3NO3/c1-3-8-9(14(20)21)13(19)6-5-7(15)10(16)11(17)12(6)18(8)4-2/h5H,3-4H2,1-2H3,(H,20,21)
InChIKeyBJUJYESZQDISBO-UHFFFAOYSA-N
XLogP2.70
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.70
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-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
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-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate
CID 19841300
ethyl 6,7,8-trifluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 11723198
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 68992227
6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
1-ethyl-6,7,8-trifluoro-N-methyl-4-oxo-N-pentan-3-ylquinoline-3-carboxamide
CID 56873052
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (CID 23043249) is 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is CCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1CC.
What is the InChIKey of 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BJUJYESZQDISBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-8-9(14(20)21)13(19)6-5-7(15)10(16)11(17)12(6)18(8)4-2/h5H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23043249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).