6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine

C7H11F2N — CID 166157341

IUPAC6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine
SMILESCN1CCC=CC(F)(F)C1
InChIInChI=1S/C7H11F2N/c1-10-5-3-2-4-7(8,9)6-10/h2,4H,3,5-6H2,1H3
InChIKeyXZMDCXFYMBMZFE-UHFFFAOYSA-N
MW147.17 g/mol
LogP1.51
Rot. Bonds

About 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine

6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine (PubChem CID 166157341) has the molecular formula C7H11F2N and a molecular weight of 147.17 g/mol. Its IUPAC name is 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine.

Molecular Properties

Compound Name6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine
PubChem CID166157341
Molecular FormulaC7H11F2N
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine
SMILESCN1CCC=CC(F)(F)C1
InChIInChI=1S/C7H11F2N/c1-10-5-3-2-4-7(8,9)6-10/h2,4H,3,5-6H2,1H3
InChIKeyXZMDCXFYMBMZFE-UHFFFAOYSA-N
XLogP1.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 51.51
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

(E)-N,N-bis(trifluoromethyl)pent-2-en-1-amine
CID 59366583
3,3-Difluoro-1-methyl-2,6-dihydropyridine
CID 118595142
3,3-Difluoro-1-pent-2-enylazetidine
CID 123778173
(E)-1,3-difluoro-N,N-dimethylhex-3-en-1-amine
CID 129156684
3,3-difluoro-1-[(E)-pent-2-enyl]azetidine
CID 139550354
1-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 144410364
1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 144410380
1-[1-Fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine
CID 145322969
4-Fluoro-1-methyl-2,3,6,7-tetrahydroazepine
CID 166157382
1-Ethyl-4-fluoro-2,3,6,7-tetrahydroazepine
CID 166157459
3,3-Difluoro-1-propan-2-yl-2,6-dihydropyridine
CID 166157513
3-Fluoro-1-methyl-2,3,6,7-tetrahydroazepine
CID 166157541

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine?
The IUPAC name of 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine (CID 166157341) is 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine.
What is the SMILES notation for 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine?
The canonical SMILES for 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine is CN1CCC=CC(F)(F)C1.
What is the InChIKey of 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine?
The InChIKey is XZMDCXFYMBMZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N/c1-10-5-3-2-4-7(8,9)6-10/h2,4H,3,5-6H2,1H3.
What are the key properties of 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine?
6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine has a molecular weight of 147.17 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine is sourced from PubChem (CID 166157341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).