1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine

C12H16FN — CID 118946207

IUPAC1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine
SMILESFC1=CC(N2CCC=CCC2)CC=C1
InChIInChI=1S/C12H16FN/c13-11-6-5-7-12(10-11)14-8-3-1-2-4-9-14/h1-2,5-6,10,12H,3-4,7-9H2
InChIKeyBUQVOTMUVUJBSE-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.82
Rot. Bonds1

About 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine

1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine (PubChem CID 118946207) has the molecular formula C12H16FN and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine
PubChem CID118946207
Molecular FormulaC12H16FN
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine
SMILESFC1=CC(N2CCC=CCC2)CC=C1
InChIInChI=1S/C12H16FN/c13-11-6-5-7-12(10-11)14-8-3-1-2-4-9-14/h1-2,5-6,10,12H,3-4,7-9H2
InChIKeyBUQVOTMUVUJBSE-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
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 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine (CID 118946207) is 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine is FC1=CC(N2CCC=CCC2)CC=C1.
What is the InChIKey of 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine?
The InChIKey is BUQVOTMUVUJBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c13-11-6-5-7-12(10-11)14-8-3-1-2-4-9-14/h1-2,5-6,10,12H,3-4,7-9H2.
What are the key properties of 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine?
1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine has a molecular weight of 193.27 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 118946207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).