[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine

C13H18ClF2N3 — CID 58873754

IUPAC[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine
SMILESNCc1ccc(C(F)(F)Cl)nc1N1CCCCCC1
InChIInChI=1S/C13H18ClF2N3/c14-13(15,16)11-6-5-10(9-17)12(18-11)19-7-3-1-2-4-8-19/h5-6H,1-4,7-9,17H2
InChIKeyJMPUNGYFFFVDGU-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.21
Rot. Bonds3

About [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine

[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine (PubChem CID 58873754) has the molecular formula C13H18ClF2N3 and a molecular weight of 289.76 g/mol. Its IUPAC name is [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine
PubChem CID58873754
Molecular FormulaC13H18ClF2N3
Molecular Weight289.76 g/mol
Exact Mass289.12
IUPAC Name[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine
SMILESNCc1ccc(C(F)(F)Cl)nc1N1CCCCCC1
InChIInChI=1S/C13H18ClF2N3/c14-13(15,16)11-6-5-10(9-17)12(18-11)19-7-3-1-2-4-8-19/h5-6H,1-4,7-9,17H2
InChIKeyJMPUNGYFFFVDGU-UHFFFAOYSA-N
XLogP3.21
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine?
The IUPAC name of [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine (CID 58873754) is [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine.
What is the SMILES notation for [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine?
The canonical SMILES for [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine is NCc1ccc(C(F)(F)Cl)nc1N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine?
The InChIKey is JMPUNGYFFFVDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N3/c14-13(15,16)11-6-5-10(9-17)12(18-11)19-7-3-1-2-4-8-19/h5-6H,1-4,7-9,17H2.
What are the key properties of [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine?
[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine has a molecular weight of 289.76 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine is sourced from PubChem (CID 58873754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).