2-fluoro-2,5-dimethylazepine

C8H10FN — CID 178157992

IUPAC2-fluoro-2,5-dimethylazepine
SMILESCC1=CC=NC(C)(F)C=C1
InChIInChI=1S/C8H10FN/c1-7-3-5-8(2,9)10-6-4-7/h3-6H,1-2H3
InChIKeyYMWFBQXAAGEEHO-UHFFFAOYSA-N
MW139.17 g/mol
LogP2.26
Rot. Bonds

About 2-fluoro-2,5-dimethylazepine

2-fluoro-2,5-dimethylazepine (PubChem CID 178157992) has the molecular formula C8H10FN and a molecular weight of 139.17 g/mol. Its IUPAC name is 2-fluoro-2,5-dimethylazepine.

Molecular Properties

Compound Name2-fluoro-2,5-dimethylazepine
PubChem CID178157992
Molecular FormulaC8H10FN
Molecular Weight139.17 g/mol
Exact Mass139.08
IUPAC Name2-fluoro-2,5-dimethylazepine
SMILESCC1=CC=NC(C)(F)C=C1
InChIInChI=1S/C8H10FN/c1-7-3-5-8(2,9)10-6-4-7/h3-6H,1-2H3
InChIKeyYMWFBQXAAGEEHO-UHFFFAOYSA-N
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,3Z)-2-(1-fluoroethylidene)-3-(3-fluoropropylidene)pyridine
CID 89255552
(3Z)-3-[(2Z)-4-fluoropenta-2,4-dienylidene]-6-methyl-2H-pyridine
CID 90145839
(2E,3E)-2-ethylidene-3-(1-fluoropropylidene)pyridine
CID 90447928
N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
CID 90705158
(3Z)-2,6-difluoro-N,4-dimethylhexa-3,5-dien-1-imine
CID 123726188
3-(1-Fluoroethylidene)-2-propylidenepyridine
CID 123855748
(2E,4E)-3-fluoro-N-methylhepta-2,4-dien-1-imine
CID 129196363
N-[(2Z)-4-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 130413066
(3Z)-3-[(2E)-2-fluorohexa-2,5-dienylidene]-6-methyl-2H-pyridine
CID 130413140
(2Z,5E)-7,7-difluoro-6-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-2,5-dien-1-imine
CID 130414005
4-fluoro-7-methyl-2H-azepine
CID 131982638
7-methyl-5-(trifluoromethyl)-2H-azepine
CID 131996184

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,5-dimethylazepine?
The IUPAC name of 2-fluoro-2,5-dimethylazepine (CID 178157992) is 2-fluoro-2,5-dimethylazepine.
What is the SMILES notation for 2-fluoro-2,5-dimethylazepine?
The canonical SMILES for 2-fluoro-2,5-dimethylazepine is CC1=CC=NC(C)(F)C=C1.
What is the InChIKey of 2-fluoro-2,5-dimethylazepine?
The InChIKey is YMWFBQXAAGEEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN/c1-7-3-5-8(2,9)10-6-4-7/h3-6H,1-2H3.
What are the key properties of 2-fluoro-2,5-dimethylazepine?
2-fluoro-2,5-dimethylazepine has a molecular weight of 139.17 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,5-dimethylazepine is sourced from PubChem (CID 178157992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).