5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine

C10H14FN — CID 134400234

IUPAC5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine
SMILESC=CCCC1C=C(F)N=CCC1
InChIInChI=1S/C10H14FN/c1-2-3-5-9-6-4-7-12-10(11)8-9/h2,7-9H,1,3-6H2
InChIKeyPLCPRILLRCAGNB-UHFFFAOYSA-N
MW167.23 g/mol
LogP3.24
Rot. Bonds3

About 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine

5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine (PubChem CID 134400234) has the molecular formula C10H14FN and a molecular weight of 167.23 g/mol. Its IUPAC name is 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine
PubChem CID134400234
Molecular FormulaC10H14FN
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine
SMILESC=CCCC1C=C(F)N=CCC1
InChIInChI=1S/C10H14FN/c1-2-3-5-9-6-4-7-12-10(11)8-9/h2,7-9H,1,3-6H2
InChIKeyPLCPRILLRCAGNB-UHFFFAOYSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine
CID 123302321
(8E)-4-ethyl-3-fluoro-6-methyl-4,5,6,7-tetrahydro-3H-azonine
CID 137399813
5-bromo-3-(3-fluoropent-4-enyl)-3H-pyrrole
CID 139319460
3-(trifluoromethyl)-4,5-dihydro-3H-azepine
CID 142991420
4-Propyl-3,4-dihydropyridine
CID 68028727
4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine
CID 89360358
(3R)-3-propyl-3,4-dihydropyridine
CID 122436021
4-Azabicyclo[5.2.0]nona-2,4-diene
CID 123357479
7-bromo-5-but-3-enyl-4,5-dihydro-3H-azepine
CID 134400299
(3R)-3-ethyl-4,5-dihydro-3H-azepine
CID 141893582
3-Propyl-3,4-dihydropyridine
CID 142008530
4,5-dimethyl-4,5-dihydro-3H-azepine
CID 142218930

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine?
The IUPAC name of 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine (CID 134400234) is 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine.
What is the SMILES notation for 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine?
The canonical SMILES for 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine is C=CCCC1C=C(F)N=CCC1.
What is the InChIKey of 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine?
The InChIKey is PLCPRILLRCAGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN/c1-2-3-5-9-6-4-7-12-10(11)8-9/h2,7-9H,1,3-6H2.
What are the key properties of 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine?
5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine has a molecular weight of 167.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine is sourced from PubChem (CID 134400234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).