2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine

C18H18FNO — CID 162037894

IUPAC2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine
SMILESFc1ccc(Oc2cccc(C3CCCC=CN3)c2)cc1
InChIInChI=1S/C18H18FNO/c19-15-8-10-16(11-9-15)21-17-6-4-5-14(13-17)18-7-2-1-3-12-20-18/h3-6,8-13,18,20H,1-2,7H2
InChIKeyYWWSNOAQBNXMOM-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.95
Rot. Bonds3

About 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine

2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine (PubChem CID 162037894) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine
PubChem CID162037894
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine
SMILESFc1ccc(Oc2cccc(C3CCCC=CN3)c2)cc1
InChIInChI=1S/C18H18FNO/c19-15-8-10-16(11-9-15)21-17-6-4-5-14(13-17)18-7-2-1-3-12-20-18/h3-6,8-13,18,20H,1-2,7H2
InChIKeyYWWSNOAQBNXMOM-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine 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 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine?
The IUPAC name of 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine (CID 162037894) is 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine?
The canonical SMILES for 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine is Fc1ccc(Oc2cccc(C3CCCC=CN3)c2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine?
The InChIKey is YWWSNOAQBNXMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c19-15-8-10-16(11-9-15)21-17-6-4-5-14(13-17)18-7-2-1-3-12-20-18/h3-6,8-13,18,20H,1-2,7H2.
What are the key properties of 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine?
2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine has a molecular weight of 283.35 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)phenyl]-2,3,4,5-tetrahydro-1H-azepine is sourced from PubChem (CID 162037894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).