N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

C12H16F3N3O — CID 56903066

IUPACN-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NCC2CNCCOC2)nc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(18-7-10)17-6-9-5-16-3-4-19-8-9/h1-2,7,9,16H,3-6,8H2,(H,17,18)
InChIKeyHKJIZBSZPBSBCQ-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.75
Rot. Bonds3

About N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 56903066) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID56903066
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NCC2CNCCOC2)nc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(18-7-10)17-6-9-5-16-3-4-19-8-9/h1-2,7,9,16H,3-6,8H2,(H,17,18)
InChIKeyHKJIZBSZPBSBCQ-UHFFFAOYSA-N
XLogP1.75
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine (CID 56903066) is N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(NCC2CNCCOC2)nc1.
What is the InChIKey of N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is HKJIZBSZPBSBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(18-7-10)17-6-9-5-16-3-4-19-8-9/h1-2,7,9,16H,3-6,8H2,(H,17,18).
What are the key properties of N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 275.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 56903066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).