3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline

C11H8F3N3 — CID 63319315

IUPAC3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
SMILESNc1cccc(-c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)9-4-5-16-10(17-9)7-2-1-3-8(15)6-7/h1-6H,15H2
InChIKeyCKAYOPQPJKPNQB-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.74
Rot. Bonds1

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

3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline (PubChem CID 63319315) has the molecular formula C11H8F3N3 and a molecular weight of 239.20 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
PubChem CID63319315
Molecular FormulaC11H8F3N3
Molecular Weight239.20 g/mol
Exact Mass239.07
IUPAC Name3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
SMILESNc1cccc(-c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)9-4-5-16-10(17-9)7-2-1-3-8(15)6-7/h1-6H,15H2
InChIKeyCKAYOPQPJKPNQB-UHFFFAOYSA-N
XLogP2.74
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Quinazoline
CID 9210
4-Phenylpyrimidine
CID 18923
6-Aminoquinazoline
CID 589288
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
2-Amino-4-phenylpyrimidine
CID 598777
Jnj-38893777
CID 16742146
Quinazolin-2-amine
CID 519332
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
4-(4-Phenylphenyl)pyrimidine
CID 817541
4-(Pyridin-3-yl)pyrimidin-2-amine
CID 12450582
N-benzylpyrimidin-5-amine
CID 819920

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
The IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline (CID 63319315) is 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline is Nc1cccc(-c2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
The InChIKey is CKAYOPQPJKPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3/c12-11(13,14)9-4-5-16-10(17-9)7-2-1-3-8(15)6-7/h1-6H,15H2.
What are the key properties of 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline has a molecular weight of 239.20 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 63319315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).