3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine

C7H12FN — CID 166157541

IUPAC3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine
SMILESCN1CCC=CC(F)C1
InChIInChI=1S/C7H12FN/c1-9-5-3-2-4-7(8)6-9/h2,4,7H,3,5-6H2,1H3
InChIKeySPFXIJQDOKRXBS-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.22
Rot. Bonds

About 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine

3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine (PubChem CID 166157541) has the molecular formula C7H12FN and a molecular weight of 129.18 g/mol. Its IUPAC name is 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine
PubChem CID166157541
Molecular FormulaC7H12FN
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine
SMILESCN1CCC=CC(F)C1
InChIInChI=1S/C7H12FN/c1-9-5-3-2-4-7(8)6-9/h2,4,7H,3,5-6H2,1H3
InChIKeySPFXIJQDOKRXBS-UHFFFAOYSA-N
XLogP1.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-1,2,3,6-tetrahydropyridine
CID 247451
1-Methyl-1,2,3,6-tetrahydropyridine
CID 69666
4-fluoro-1-methyl-3,6-dihydro-2H-pyridine
CID 58799112
5-fluoro-1-methyl-3,6-dihydro-2H-pyridine
CID 58799114
3,3-Difluoro-1-methyl-2,6-dihydropyridine
CID 118595142
5-fluoro-1-propyl-3,6-dihydro-2H-pyridine
CID 127741808
(E)-1,3-difluoro-N,N-dimethylhex-3-en-1-amine
CID 129156684
(6R)-3-fluoro-1,6-dimethyl-3,6-dihydro-2H-pyridine
CID 132066957
1-[(E)-3-fluoroprop-2-enyl]-3,6-dihydro-2H-pyridine
CID 146499175
1-ethyl-5-fluoro-3,6-dihydro-2H-pyridine
CID 151537795
6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine
CID 166157341
4-Fluoro-1-methyl-2,3,6,7-tetrahydroazepine
CID 166157382

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine (CID 166157541) is 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine is CN1CCC=CC(F)C1.
What is the InChIKey of 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
The InChIKey is SPFXIJQDOKRXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN/c1-9-5-3-2-4-7(8)6-9/h2,4,7H,3,5-6H2,1H3.
What are the key properties of 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine has a molecular weight of 129.18 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 166157541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).