2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine

C13H18F2N2O — CID 55234530

IUPAC2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESNCC(c1cccc(F)c1F)N1CCCOCC1
InChIInChI=1S/C13H18F2N2O/c14-11-4-1-3-10(13(11)15)12(9-16)17-5-2-7-18-8-6-17/h1,3-4,12H,2,5-9,16H2
InChIKeyDUZFGUJMCOACST-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.69
Rot. Bonds3

About 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine

2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine (PubChem CID 55234530) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine
PubChem CID55234530
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESNCC(c1cccc(F)c1F)N1CCCOCC1
InChIInChI=1S/C13H18F2N2O/c14-11-4-1-3-10(13(11)15)12(9-16)17-5-2-7-18-8-6-17/h1,3-4,12H,2,5-9,16H2
InChIKeyDUZFGUJMCOACST-UHFFFAOYSA-N
XLogP1.69
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine?
The IUPAC name of 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine (CID 55234530) is 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine?
The canonical SMILES for 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine is NCC(c1cccc(F)c1F)N1CCCOCC1.
What is the InChIKey of 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine?
The InChIKey is DUZFGUJMCOACST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c14-11-4-1-3-10(13(11)15)12(9-16)17-5-2-7-18-8-6-17/h1,3-4,12H,2,5-9,16H2.
What are the key properties of 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine?
2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine has a molecular weight of 256.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine is sourced from PubChem (CID 55234530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).