3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline

C11H8F3N3 — CID 62810285

IUPAC3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline
SMILESFc1cc(NCc2ncccn2)cc(F)c1F
InChIInChI=1S/C11H8F3N3/c12-8-4-7(5-9(13)11(8)14)17-6-10-15-2-1-3-16-10/h1-5,17H,6H2
InChIKeyBAIQURNWLWJEAD-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.51
Rot. Bonds3

About 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline

3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline (PubChem CID 62810285) has the molecular formula C11H8F3N3 and a molecular weight of 239.20 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline
PubChem CID62810285
Molecular FormulaC11H8F3N3
Molecular Weight239.20 g/mol
Exact Mass239.07
IUPAC Name3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline
SMILESFc1cc(NCc2ncccn2)cc(F)c1F
InChIInChI=1S/C11H8F3N3/c12-8-4-7(5-9(13)11(8)14)17-6-10-15-2-1-3-16-10/h1-5,17H,6H2
InChIKeyBAIQURNWLWJEAD-UHFFFAOYSA-N
XLogP2.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline?
The IUPAC name of 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline (CID 62810285) is 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline?
The canonical SMILES for 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline is Fc1cc(NCc2ncccn2)cc(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline?
The InChIKey is BAIQURNWLWJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3/c12-8-4-7(5-9(13)11(8)14)17-6-10-15-2-1-3-16-10/h1-5,17H,6H2.
What are the key properties of 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline?
3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline has a molecular weight of 239.20 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline is sourced from PubChem (CID 62810285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).