2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

C12H7F4N3O2 — CID 107793354

IUPAC2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C12H7F4N3O2/c13-8-5-6(1-2-7(8)10(20)21)18-11-17-4-3-9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
InChIKeySVYGUGSGYFVHHW-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.08
Rot. Bonds3

About 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 107793354) has the molecular formula C12H7F4N3O2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID107793354
Molecular FormulaC12H7F4N3O2
Molecular Weight301.20 g/mol
Exact Mass301.05
IUPAC Name2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C12H7F4N3O2/c13-8-5-6(1-2-7(8)10(20)21)18-11-17-4-3-9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
InChIKeySVYGUGSGYFVHHW-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (CID 107793354) is 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(C(F)(F)F)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is SVYGUGSGYFVHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O2/c13-8-5-6(1-2-7(8)10(20)21)18-11-17-4-3-9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19).
What are the key properties of 2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic 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-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 107793354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).