2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C12H6F5N3O2 — CID 16719747

IUPAC2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(F)c2F)nc1C(F)(F)F
InChIInChI=1S/C12H6F5N3O2/c13-6-2-1-3-7(8(6)14)19-11-18-4-5(10(21)22)9(20-11)12(15,16)17/h1-4H,(H,21,22)(H,18,19,20)
InChIKeyAGASNXOOEYBAOB-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.22
Rot. Bonds3

About 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 16719747) has the molecular formula C12H6F5N3O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID16719747
Molecular FormulaC12H6F5N3O2
Molecular Weight319.19 g/mol
Exact Mass319.04
IUPAC Name2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(F)c2F)nc1C(F)(F)F
InChIInChI=1S/C12H6F5N3O2/c13-6-2-1-3-7(8(6)14)19-11-18-4-5(10(21)22)9(20-11)12(15,16)17/h1-4H,(H,21,22)(H,18,19,20)
InChIKeyAGASNXOOEYBAOB-UHFFFAOYSA-N
XLogP3.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68621429
2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 87518431
2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620655
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10071498
4-(2,3-difluoroanilino)benzoic acid
CID 62230863
2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid
CID 107636038
2-bromo-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 91926883
[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 87518376
2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 126546549
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 16719747) is 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Nc2cccc(F)c2F)nc1C(F)(F)F.
What is the InChIKey of 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is AGASNXOOEYBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5N3O2/c13-6-2-1-3-7(8(6)14)19-11-18-4-5(10(21)22)9(20-11)12(15,16)17/h1-4H,(H,21,22)(H,18,19,20).
What are the key properties of 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 319.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16719747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).