6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine

C14H22FNO — CID 153397408

IUPAC6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine
SMILESCOCCC=CC1=C(C(C)F)CC=CC(C)N1
InChIInChI=1S/C14H22FNO/c1-11-7-6-8-13(12(2)15)14(16-11)9-4-5-10-17-3/h4,6-7,9,11-12,16H,5,8,10H2,1-3H3
InChIKeyUJONKORCUMHVRH-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.13
Rot. Bonds5

About 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine

6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine (PubChem CID 153397408) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine.

Molecular Properties

Compound Name6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine
PubChem CID153397408
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine
SMILESCOCCC=CC1=C(C(C)F)CC=CC(C)N1
InChIInChI=1S/C14H22FNO/c1-11-7-6-8-13(12(2)15)14(16-11)9-4-5-10-17-3/h4,6-7,9,11-12,16H,5,8,10H2,1-3H3
InChIKeyUJONKORCUMHVRH-UHFFFAOYSA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine?
The IUPAC name of 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine (CID 153397408) is 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine.
What is the SMILES notation for 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine?
The canonical SMILES for 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine is COCCC=CC1=C(C(C)F)CC=CC(C)N1.
What is the InChIKey of 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine?
The InChIKey is UJONKORCUMHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c1-11-7-6-8-13(12(2)15)14(16-11)9-4-5-10-17-3/h4,6-7,9,11-12,16H,5,8,10H2,1-3H3.
What are the key properties of 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine?
6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine has a molecular weight of 239.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoroethyl)-7-(4-methoxybut-1-enyl)-2-methyl-2,5-dihydro-1H-azepine is sourced from PubChem (CID 153397408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).