3,4-difluoro-2-(triazin-4-ylamino)benzoic acid

C10H6F2N4O2 — CID 70562624

IUPAC3,4-difluoro-2-(triazin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1ccnnn1
InChIInChI=1S/C10H6F2N4O2/c11-6-2-1-5(10(17)18)9(8(6)12)14-7-3-4-13-16-15-7/h1-4H,(H,17,18)(H,13,14,15)
InChIKeyNVPXCSRZFYKYGO-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.59
Rot. Bonds3

About 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid

3,4-difluoro-2-(triazin-4-ylamino)benzoic acid (PubChem CID 70562624) has the molecular formula C10H6F2N4O2 and a molecular weight of 252.18 g/mol. Its IUPAC name is 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-(triazin-4-ylamino)benzoic acid
PubChem CID70562624
Molecular FormulaC10H6F2N4O2
Molecular Weight252.18 g/mol
Exact Mass252.05
IUPAC Name3,4-difluoro-2-(triazin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1ccnnn1
InChIInChI=1S/C10H6F2N4O2/c11-6-2-1-5(10(17)18)9(8(6)12)14-7-3-4-13-16-15-7/h1-4H,(H,17,18)(H,13,14,15)
InChIKeyNVPXCSRZFYKYGO-UHFFFAOYSA-N
XLogP1.59
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid?
The IUPAC name of 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid (CID 70562624) is 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid.
What is the SMILES notation for 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid?
The canonical SMILES for 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid is O=C(O)c1ccc(F)c(F)c1Nc1ccnnn1.
What is the InChIKey of 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid?
The InChIKey is NVPXCSRZFYKYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4O2/c11-6-2-1-5(10(17)18)9(8(6)12)14-7-3-4-13-16-15-7/h1-4H,(H,17,18)(H,13,14,15).
What are the key properties of 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid?
3,4-difluoro-2-(triazin-4-ylamino)benzoic acid has a molecular weight of 252.18 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(triazin-4-ylamino)benzoic acid is sourced from PubChem (CID 70562624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).