2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid

C12H8F3NO3 — CID 82247538

IUPAC2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid
SMILESCn1c(CC(=O)O)cc(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C12H8F3NO3/c1-16-5(3-9(18)19)2-8(17)6-4-7(13)10(14)11(15)12(6)16/h2,4H,3H2,1H3,(H,18,19)
InChIKeyBPCRHBYJWRODAA-UHFFFAOYSA-N
MW271.19 g/mol
LogP1.58
Rot. Bonds2

About 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid

2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid (PubChem CID 82247538) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid
PubChem CID82247538
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid
SMILESCn1c(CC(=O)O)cc(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C12H8F3NO3/c1-16-5(3-9(18)19)2-8(17)6-4-7(13)10(14)11(15)12(6)16/h2,4H,3H2,1H3,(H,18,19)
InChIKeyBPCRHBYJWRODAA-UHFFFAOYSA-N
XLogP1.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid (CID 82247538) is 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid is Cn1c(CC(=O)O)cc(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid?
The InChIKey is BPCRHBYJWRODAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-16-5(3-9(18)19)2-8(17)6-4-7(13)10(14)11(15)12(6)16/h2,4H,3H2,1H3,(H,18,19).
What are the key properties of 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid?
2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid has a molecular weight of 271.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8-trifluoro-1-methyl-4-oxoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82247538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).