2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine

C13H19F3N4 — CID 58227918

IUPAC2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
SMILESNCC(c1cnc(C(F)(F)F)nc1)N1CCCCCC1
InChIInChI=1S/C13H19F3N4/c14-13(15,16)12-18-8-10(9-19-12)11(7-17)20-5-3-1-2-4-6-20/h8-9,11H,1-7,17H2
InChIKeyQSKOKIFLWSMCDL-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.37
Rot. Bonds3

About 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine

2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine (PubChem CID 58227918) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
PubChem CID58227918
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC Name2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
SMILESNCC(c1cnc(C(F)(F)F)nc1)N1CCCCCC1
InChIInChI=1S/C13H19F3N4/c14-13(15,16)12-18-8-10(9-19-12)11(7-17)20-5-3-1-2-4-6-20/h8-9,11H,1-7,17H2
InChIKeyQSKOKIFLWSMCDL-UHFFFAOYSA-N
XLogP2.37
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine (CID 58227918) is 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine is NCC(c1cnc(C(F)(F)F)nc1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The InChIKey is QSKOKIFLWSMCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4/c14-13(15,16)12-18-8-10(9-19-12)11(7-17)20-5-3-1-2-4-6-20/h8-9,11H,1-7,17H2.
What are the key properties of 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine has a molecular weight of 288.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 58227918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).