4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine

C9H14FN — CID 170601452

IUPAC4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine
SMILESC=C(C)N1CC=CC(F)CC1
InChIInChI=1S/C9H14FN/c1-8(2)11-6-3-4-9(10)5-7-11/h3-4,9H,1,5-7H2,2H3
InChIKeyBPRIWNATIWWONX-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.12
Rot. Bonds1

About 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine

4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 170601452) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID170601452
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine
SMILESC=C(C)N1CC=CC(F)CC1
InChIInChI=1S/C9H14FN/c1-8(2)11-6-3-4-9(10)5-7-11/h3-4,9H,1,5-7H2,2H3
InChIKeyBPRIWNATIWWONX-UHFFFAOYSA-N
XLogP2.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.12
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 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine (CID 170601452) is 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine is C=C(C)N1CC=CC(F)CC1.
What is the InChIKey of 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is BPRIWNATIWWONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-8(2)11-6-3-4-9(10)5-7-11/h3-4,9H,1,5-7H2,2H3.
What are the key properties of 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine?
4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 155.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-prop-1-en-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 170601452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).