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

C11H8F3N3 — CID 63319084

IUPAC4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)9-5-6-16-10(17-9)7-1-3-8(15)4-2-7/h1-6H,15H2
InChIKeyVSLCYGRQOSXOOK-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.74
Rot. Bonds1

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

4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline (PubChem CID 63319084) has the molecular formula C11H8F3N3 and a molecular weight of 239.20 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
PubChem CID63319084
Molecular FormulaC11H8F3N3
Molecular Weight239.20 g/mol
Exact Mass239.07
IUPAC Name4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)9-5-6-16-10(17-9)7-1-3-8(15)4-2-7/h1-6H,15H2
InChIKeyVSLCYGRQOSXOOK-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline (CID 63319084) is 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline is Nc1ccc(-c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
The InChIKey is VSLCYGRQOSXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3/c12-11(13,14)9-5-6-16-10(17-9)7-1-3-8(15)4-2-7/h1-6H,15H2.
What are the key properties of 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline?
4-[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 4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 63319084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).