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

C18H12F3N3O2 — CID 138681877

IUPAC3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ncccn2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)24-15-7-2-11(17(25)26)10-14(15)16-22-8-1-9-23-16/h1-10,24H,(H,25,26)
InChIKeyUYUZTMAOXLBUEB-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.60
Rot. Bonds4

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

3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 138681877) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID138681877
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ncccn2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)24-15-7-2-11(17(25)26)10-14(15)16-22-8-1-9-23-16/h1-10,24H,(H,25,26)
InChIKeyUYUZTMAOXLBUEB-UHFFFAOYSA-N
XLogP4.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138682279
3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 46397739
methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate
CID 138713524
1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
CID 90291612
2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone
CID 167565620
5-(trifluoromethyl)-6-[5-[4-(trifluoromethyl)anilino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
CID 58645766
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
CID 90485767
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978
2-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 12812716
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid (CID 138681877) is 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ncccn2)c1.
What is the InChIKey of 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is UYUZTMAOXLBUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)24-15-7-2-11(17(25)26)10-14(15)16-22-8-1-9-23-16/h1-10,24H,(H,25,26).
What are the key properties of 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 359.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 138681877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).