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

C17H12F3N3O — CID 170970775

IUPAC3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol
SMILESOc1cccc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-4-2-5-13(10-12)22-16-21-8-7-15(23-16)11-3-1-6-14(24)9-11/h1-10,24H,(H,21,22,23)
InChIKeyNKLCWAWNFHAYKP-UHFFFAOYSA-N
MW331.30 g/mol
LogP4.61
Rot. Bonds3

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

3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol (PubChem CID 170970775) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol
PubChem CID170970775
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol
SMILESOc1cccc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-4-2-5-13(10-12)22-16-21-8-7-15(23-16)11-3-1-6-14(24)9-11/h1-10,24H,(H,21,22,23)
InChIKeyNKLCWAWNFHAYKP-UHFFFAOYSA-N
XLogP4.61
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000
4-(1H-imidazo[4,5-b]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970519
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
CID 169123677
4-(7-fluoro-3H-benzimidazol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970666
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170970744
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-oxazole-3-carboxylic acid
CID 129318040
N-phenyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 57446828
N-[3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 10413636
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenol
CID 129010750
4-(1-methylindol-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 175832958

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol?
The IUPAC name of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol (CID 170970775) is 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol is Oc1cccc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol?
The InChIKey is NKLCWAWNFHAYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c18-17(19,20)12-4-2-5-13(10-12)22-16-21-8-7-15(23-16)11-3-1-6-14(24)9-11/h1-10,24H,(H,21,22,23).
What are the key properties of 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol?
3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol has a molecular weight of 331.30 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol is sourced from PubChem (CID 170970775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).