[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

C11H16F3N3 — CID 114205963

IUPAC[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCC(C)CCc1ncc(CN)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3/c1-7(2)3-4-9-16-6-8(5-15)10(17-9)11(12,13)14/h6-7H,3-5,15H2,1-2H3
InChIKeyXQJDDVONGGLIIX-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.54
Rot. Bonds4

About [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (PubChem CID 114205963) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
PubChem CID114205963
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCC(C)CCc1ncc(CN)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3/c1-7(2)3-4-9-16-6-8(5-15)10(17-9)11(12,13)14/h6-7H,3-5,15H2,1-2H3
InChIKeyXQJDDVONGGLIIX-UHFFFAOYSA-N
XLogP2.54
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The IUPAC name of [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (CID 114205963) is [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is CC(C)CCc1ncc(CN)c(C(F)(F)F)n1.
What is the InChIKey of [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The InChIKey is XQJDDVONGGLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-7(2)3-4-9-16-6-8(5-15)10(17-9)11(12,13)14/h6-7H,3-5,15H2,1-2H3.
What are the key properties of [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine has a molecular weight of 247.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 114205963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).