2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C12H7F4N3O2 — CID 16719433

IUPAC2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C12H7F4N3O2/c13-6-2-1-3-7(4-6)18-11-17-5-8(10(20)21)9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
InChIKeyAGXDGYYYXSMKER-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.08
Rot. Bonds3

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

2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 16719433) has the molecular formula C12H7F4N3O2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID16719433
Molecular FormulaC12H7F4N3O2
Molecular Weight301.20 g/mol
Exact Mass301.05
IUPAC Name2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C12H7F4N3O2/c13-6-2-1-3-7(4-6)18-11-17-5-8(10(20)21)9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
InChIKeyAGXDGYYYXSMKER-UHFFFAOYSA-N
XLogP3.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719747
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 87518431
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
CID 154791909
N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913719
2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68621429
2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620655
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181581
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10367694

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 16719433) is 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Nc2cccc(F)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is AGXDGYYYXSMKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O2/c13-6-2-1-3-7(4-6)18-11-17-5-8(10(20)21)9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19).
What are the key properties of 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 301.20 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16719433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).