6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid

C14H13F2NO3 — CID 70495268

IUPAC6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(CCF)c(CCF)cc2c1=O
InChIInChI=1S/C14H13F2NO3/c15-3-1-8-5-10-12(6-9(8)2-4-16)17-7-11(13(10)18)14(19)20/h5-7H,1-4H2,(H,17,18)(H,19,20)
InChIKeyXZKLOMVZVCOFKP-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.25
Rot. Bonds5

About 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid

6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70495268) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70495268
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(CCF)c(CCF)cc2c1=O
InChIInChI=1S/C14H13F2NO3/c15-3-1-8-5-10-12(6-9(8)2-4-16)17-7-11(13(10)18)14(19)20/h5-7H,1-4H2,(H,17,18)(H,19,20)
InChIKeyXZKLOMVZVCOFKP-UHFFFAOYSA-N
XLogP2.25
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-(2-aminoacetyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170860986
7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
CID 142937709
2,2-difluoro-8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 43532018
7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
7-(1-chlorocyclopropyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 57254078
7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
CID 67028549
6-[3-(2-cyanoethoxy)propyl]-7-(dimethylamino)-4-oxo-1H-quinoline-3-carboxylic acid
CID 69258251
7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 19018952
6-[(4-fluorophenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 70992531
4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid
CID 170818857

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 70495268) is 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2cc(CCF)c(CCF)cc2c1=O.
What is the InChIKey of 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is XZKLOMVZVCOFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c15-3-1-8-5-10-12(6-9(8)2-4-16)17-7-11(13(10)18)14(19)20/h5-7H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid?
6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70495268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).