2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid

C10H6F2N4O2 — CID 88761489

IUPAC2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid
SMILESNc1c(C(=O)O)cc(F)c(F)c1-c1ccnnn1
InChIInChI=1S/C10H6F2N4O2/c11-5-3-4(10(17)18)9(13)7(8(5)12)6-1-2-14-16-15-6/h1-3H,13H2,(H,17,18)
InChIKeyOOAVECGMCGNVLU-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.10
Rot. Bonds2

About 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid

2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid (PubChem CID 88761489) has the molecular formula C10H6F2N4O2 and a molecular weight of 252.18 g/mol. Its IUPAC name is 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid
PubChem CID88761489
Molecular FormulaC10H6F2N4O2
Molecular Weight252.18 g/mol
Exact Mass252.05
IUPAC Name2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid
SMILESNc1c(C(=O)O)cc(F)c(F)c1-c1ccnnn1
InChIInChI=1S/C10H6F2N4O2/c11-5-3-4(10(17)18)9(13)7(8(5)12)6-1-2-14-16-15-6/h1-3H,13H2,(H,17,18)
InChIKeyOOAVECGMCGNVLU-UHFFFAOYSA-N
XLogP1.10
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-difluoro-3-(triazin-4-yl)benzoic acid?
The IUPAC name of 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid (CID 88761489) is 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid.
What is the SMILES notation for 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid?
The canonical SMILES for 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid is Nc1c(C(=O)O)cc(F)c(F)c1-c1ccnnn1.
What is the InChIKey of 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid?
The InChIKey is OOAVECGMCGNVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4O2/c11-5-3-4(10(17)18)9(13)7(8(5)12)6-1-2-14-16-15-6/h1-3H,13H2,(H,17,18).
What are the key properties of 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid?
2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid has a molecular weight of 252.18 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid is sourced from PubChem (CID 88761489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).