3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine

C12H13ClFN — CID 71541195

IUPAC3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESFc1ccc(C2CC=CCNC2)cc1Cl
InChIInChI=1S/C12H13ClFN/c13-11-7-9(4-5-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2
InChIKeyPTKQUPHPZRJQRH-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.11
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine

3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 71541195) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID71541195
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESFc1ccc(C2CC=CCNC2)cc1Cl
InChIInChI=1S/C12H13ClFN/c13-11-7-9(4-5-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2
InChIKeyPTKQUPHPZRJQRH-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine (CID 71541195) is 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine is Fc1ccc(C2CC=CCNC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is PTKQUPHPZRJQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c13-11-7-9(4-5-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 225.69 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 71541195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).