7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine

C10H12FN — CID 91387274

IUPAC7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine
SMILESFC1=CC2C=CCNCC2C=C1
InChIInChI=1S/C10H12FN/c11-10-4-3-9-7-12-5-1-2-8(9)6-10/h1-4,6,8-9,12H,5,7H2
InChIKeyVQTBQZHUVHWZFP-UHFFFAOYSA-N
MW165.21 g/mol
LogP1.80
Rot. Bonds

About 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine

7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine (PubChem CID 91387274) has the molecular formula C10H12FN and a molecular weight of 165.21 g/mol. Its IUPAC name is 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine
PubChem CID91387274
Molecular FormulaC10H12FN
Molecular Weight165.21 g/mol
Exact Mass165.10
IUPAC Name7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine
SMILESFC1=CC2C=CCNCC2C=C1
InChIInChI=1S/C10H12FN/c11-10-4-3-9-7-12-5-1-2-8(9)6-10/h1-4,6,8-9,12H,5,7H2
InChIKeyVQTBQZHUVHWZFP-UHFFFAOYSA-N
XLogP1.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 51.80
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 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine?
The IUPAC name of 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine (CID 91387274) is 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine is FC1=CC2C=CCNCC2C=C1.
What is the InChIKey of 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine?
The InChIKey is VQTBQZHUVHWZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN/c11-10-4-3-9-7-12-5-1-2-8(9)6-10/h1-4,6,8-9,12H,5,7H2.
What are the key properties of 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine?
7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine has a molecular weight of 165.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 91387274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).