2-fluoro-4,4-dimethylazepine

C8H10FN — CID 177210027

IUPAC2-fluoro-4,4-dimethylazepine
SMILESCC1(C)C=CC=NC(F)=C1
InChIInChI=1S/C8H10FN/c1-8(2)4-3-5-10-7(9)6-8/h3-6H,1-2H3
InChIKeyAQUHAMXMQZDSPA-UHFFFAOYSA-N
MW139.17 g/mol
LogP2.46
Rot. Bonds

About 2-fluoro-4,4-dimethylazepine

2-fluoro-4,4-dimethylazepine (PubChem CID 177210027) has the molecular formula C8H10FN and a molecular weight of 139.17 g/mol. Its IUPAC name is 2-fluoro-4,4-dimethylazepine.

Molecular Properties

Compound Name2-fluoro-4,4-dimethylazepine
PubChem CID177210027
Molecular FormulaC8H10FN
Molecular Weight139.17 g/mol
Exact Mass139.08
IUPAC Name2-fluoro-4,4-dimethylazepine
SMILESCC1(C)C=CC=NC(F)=C1
InChIInChI=1S/C8H10FN/c1-8(2)4-3-5-10-7(9)6-8/h3-6H,1-2H3
InChIKeyAQUHAMXMQZDSPA-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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

N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
5-fluoro-3-methyl-3-prop-1-enyl-2H-pyridine
CID 123399564
5-fluoro-6-methyl-4H-azepine
CID 142010072
2,4-Dimethyl-4-(trifluoromethyl)azepine
CID 142253951
(E)-N-ethenyl-3-fluorohex-3-en-1-imine
CID 143495541
5-Fluoro-3,3-dimethylazepine
CID 143657985
3-fluoro-3-methyl-2H-pyridine
CID 153958627
(Z,Z)-N-[(E)-1-fluorobut-1-enyl]but-2-en-1-imine
CID 167515069
2-fluoro-4-methyl-4H-azepine
CID 168934095
(Z,E)-N-[(E)-1-fluoroprop-1-enyl]pent-2-en-1-imine
CID 171558229
(Z)-N-ethyl-4,4-dimethylpent-2-en-1-imine
CID 89211425
(Z)-N,4,4-trimethylpent-2-en-1-imine
CID 89227034

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,4-dimethylazepine?
The IUPAC name of 2-fluoro-4,4-dimethylazepine (CID 177210027) is 2-fluoro-4,4-dimethylazepine.
What is the SMILES notation for 2-fluoro-4,4-dimethylazepine?
The canonical SMILES for 2-fluoro-4,4-dimethylazepine is CC1(C)C=CC=NC(F)=C1.
What is the InChIKey of 2-fluoro-4,4-dimethylazepine?
The InChIKey is AQUHAMXMQZDSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN/c1-8(2)4-3-5-10-7(9)6-8/h3-6H,1-2H3.
What are the key properties of 2-fluoro-4,4-dimethylazepine?
2-fluoro-4,4-dimethylazepine has a molecular weight of 139.17 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,4-dimethylazepine is sourced from PubChem (CID 177210027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).