2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid

C12H9F3N2O3 — CID 24822995

IUPAC2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid
SMILESNc1ccc2c(C(F)(F)F)c(CC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)10-6-2-1-5(16)3-8(6)17-11(20)7(10)4-9(18)19/h1-3H,4,16H2,(H,17,20)(H,18,19)
InChIKeyFFKJVAKFAHAHAG-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.76
Rot. Bonds2

About 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid

2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid (PubChem CID 24822995) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid
PubChem CID24822995
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid
SMILESNc1ccc2c(C(F)(F)F)c(CC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)10-6-2-1-5(16)3-8(6)17-11(20)7(10)4-9(18)19/h1-3H,4,16H2,(H,17,20)(H,18,19)
InChIKeyFFKJVAKFAHAHAG-UHFFFAOYSA-N
XLogP1.76
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid?
The IUPAC name of 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid (CID 24822995) is 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid?
The canonical SMILES for 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid is Nc1ccc2c(C(F)(F)F)c(CC(=O)O)c(=O)[nH]c2c1.
What is the InChIKey of 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid?
The InChIKey is FFKJVAKFAHAHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)10-6-2-1-5(16)3-8(6)17-11(20)7(10)4-9(18)19/h1-3H,4,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid?
2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid has a molecular weight of 286.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-2-oxo-4-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid is sourced from PubChem (CID 24822995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).