2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid

C14H10F4N2O2 — CID 164541943

IUPAC2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid
SMILESCc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)cn1
InChIInChI=1S/C14H10F4N2O2/c1-6-11(10-3-2-7(15)5-20-10)9(14(16,17)18)4-8(12(6)19)13(21)22/h2-5H,19H2,1H3,(H,21,22)
InChIKeyJWSFTLZTJNLLEG-UHFFFAOYSA-N
MW314.24 g/mol
LogP3.50
Rot. Bonds2

About 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid

2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid (PubChem CID 164541943) has the molecular formula C14H10F4N2O2 and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid
PubChem CID164541943
Molecular FormulaC14H10F4N2O2
Molecular Weight314.24 g/mol
Exact Mass314.07
IUPAC Name2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid
SMILESCc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)cn1
InChIInChI=1S/C14H10F4N2O2/c1-6-11(10-3-2-7(15)5-20-10)9(14(16,17)18)4-8(12(6)19)13(21)22/h2-5H,19H2,1H3,(H,21,22)
InChIKeyJWSFTLZTJNLLEG-UHFFFAOYSA-N
XLogP3.50
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid (CID 164541943) is 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid is Cc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)cn1.
What is the InChIKey of 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid?
The InChIKey is JWSFTLZTJNLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O2/c1-6-11(10-3-2-7(15)5-20-10)9(14(16,17)18)4-8(12(6)19)13(21)22/h2-5H,19H2,1H3,(H,21,22).
What are the key properties of 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid?
2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid has a molecular weight of 314.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).