1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine

C8H12FN — CID 168942654

IUPAC1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine
SMILESC=CN1CCC=C(F)CC1
InChIInChI=1S/C8H12FN/c1-2-10-6-3-4-8(9)5-7-10/h2,4H,1,3,5-7H2
InChIKeyVYVOBIJHJMFIOO-UHFFFAOYSA-N
MW141.19 g/mol
LogP2.08
Rot. Bonds1

About 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine

1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine (PubChem CID 168942654) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine
PubChem CID168942654
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine
SMILESC=CN1CCC=C(F)CC1
InChIInChI=1S/C8H12FN/c1-2-10-6-3-4-8(9)5-7-10/h2,4H,1,3,5-7H2
InChIKeyVYVOBIJHJMFIOO-UHFFFAOYSA-N
XLogP2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine (CID 168942654) is 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine is C=CN1CCC=C(F)CC1.
What is the InChIKey of 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine?
The InChIKey is VYVOBIJHJMFIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-2-10-6-3-4-8(9)5-7-10/h2,4H,1,3,5-7H2.
What are the key properties of 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine?
1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine has a molecular weight of 141.19 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-fluoro-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 168942654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).