3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

C17H18FNO — CID 142681454

IUPAC3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESFN1CCc2ccccc2C(OCc2ccccc2)C1
InChIInChI=1S/C17H18FNO/c18-19-11-10-15-8-4-5-9-16(15)17(12-19)20-13-14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyIJRRHNUPIJGLCG-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.69
Rot. Bonds3

About 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 142681454) has the molecular formula C17H18FNO and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID142681454
Molecular FormulaC17H18FNO
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESFN1CCc2ccccc2C(OCc2ccccc2)C1
InChIInChI=1S/C17H18FNO/c18-19-11-10-15-8-4-5-9-16(15)17(12-19)20-13-14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyIJRRHNUPIJGLCG-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 142681454) is 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is FN1CCc2ccccc2C(OCc2ccccc2)C1.
What is the InChIKey of 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is IJRRHNUPIJGLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c18-19-11-10-15-8-4-5-9-16(15)17(12-19)20-13-14-6-2-1-3-7-14/h1-9,17H,10-13H2.
What are the key properties of 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 271.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 142681454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).