2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine

C15H22ClFN2O — CID 114488972

IUPAC2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
SMILESCOCCN1CCCCC(N)C1c1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFN2O/c1-20-10-9-19-8-3-2-7-13(18)15(19)11-5-4-6-12(16)14(11)17/h4-6,13,15H,2-3,7-10,18H2,1H3
InChIKeyWTAIAXPKDLXCRB-UHFFFAOYSA-N
MW300.80 g/mol
LogP2.98
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine

2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine (PubChem CID 114488972) has the molecular formula C15H22ClFN2O and a molecular weight of 300.80 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
PubChem CID114488972
Molecular FormulaC15H22ClFN2O
Molecular Weight300.80 g/mol
Exact Mass300.14
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
SMILESCOCCN1CCCCC(N)C1c1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFN2O/c1-20-10-9-19-8-3-2-7-13(18)15(19)11-5-4-6-12(16)14(11)17/h4-6,13,15H,2-3,7-10,18H2,1H3
InChIKeyWTAIAXPKDLXCRB-UHFFFAOYSA-N
XLogP2.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine (CID 114488972) is 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine is COCCN1CCCCC(N)C1c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
The InChIKey is WTAIAXPKDLXCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-20-10-9-19-8-3-2-7-13(18)15(19)11-5-4-6-12(16)14(11)17/h4-6,13,15H,2-3,7-10,18H2,1H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine has a molecular weight of 300.80 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine is sourced from PubChem (CID 114488972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).