3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

C12H8F3N3O2 — CID 51063738

IUPAC3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyBBTHODYMXCEZNZ-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.94
Rot. Bonds3

About 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 51063738) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID51063738
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyBBTHODYMXCEZNZ-UHFFFAOYSA-N
XLogP2.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (CID 51063738) is 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is BBTHODYMXCEZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h1-6H,(H,19,20)(H,16,17,18).
What are the key properties of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 283.21 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 51063738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).