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

C14H12F3NO3 — CID 82252176

IUPAC1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C14H12F3NO3/c1-3-6(2)18-5-8(14(20)21)13(19)7-4-9(15)10(16)11(17)12(7)18/h4-6H,3H2,1-2H3,(H,20,21)
InChIKeyMBBWWEFZQUONBP-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.09
Rot. Bonds3

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

1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 82252176) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID82252176
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C14H12F3NO3/c1-3-6(2)18-5-8(14(20)21)13(19)7-4-9(15)10(16)11(17)12(7)18/h4-6H,3H2,1-2H3,(H,20,21)
InChIKeyMBBWWEFZQUONBP-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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

6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70384209
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 143016368
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 21460303
7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;ethane
CID 143016367
1-ethyl-6,7,8-trifluoro-N-methyl-4-oxo-N-pentan-3-ylquinoline-3-carboxamide
CID 56873052
6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59028042
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (CID 82252176) is 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is CCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MBBWWEFZQUONBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-6(2)18-5-8(14(20)21)13(19)7-4-9(15)10(16)11(17)12(7)18/h4-6H,3H2,1-2H3,(H,20,21).
What are the key properties of 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 82252176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).