4,6-difluoro-2-methyl-3H-azepine

C7H7F2N — CID 166768896

IUPAC4,6-difluoro-2-methyl-3H-azepine
SMILESCC1=NC=C(F)C=C(F)C1
InChIInChI=1S/C7H7F2N/c1-5-2-6(8)3-7(9)4-10-5/h3-4H,2H2,1H3
InChIKeyICXQRDIOVXAWJQ-UHFFFAOYSA-N
MW143.14 g/mol
LogP2.52
Rot. Bonds

About 4,6-difluoro-2-methyl-3H-azepine

4,6-difluoro-2-methyl-3H-azepine (PubChem CID 166768896) has the molecular formula C7H7F2N and a molecular weight of 143.14 g/mol. Its IUPAC name is 4,6-difluoro-2-methyl-3H-azepine.

Molecular Properties

Compound Name4,6-difluoro-2-methyl-3H-azepine
PubChem CID166768896
Molecular FormulaC7H7F2N
Molecular Weight143.14 g/mol
Exact Mass143.05
IUPAC Name4,6-difluoro-2-methyl-3H-azepine
SMILESCC1=NC=C(F)C=C(F)C1
InChIInChI=1S/C7H7F2N/c1-5-2-6(8)3-7(9)4-10-5/h3-4H,2H2,1H3
InChIKeyICXQRDIOVXAWJQ-UHFFFAOYSA-N
XLogP2.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3H-azepine
CID 23594836
ethane;5-methyl-2-(trifluoromethyl)-3H-azepine
CID 143347215
5-ethyl-2-(trifluoromethyl)-3H-azepine
CID 143347100
5-methyl-2-(trifluoromethyl)-3H-azepine
CID 143347216

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-methyl-3H-azepine?
The IUPAC name of 4,6-difluoro-2-methyl-3H-azepine (CID 166768896) is 4,6-difluoro-2-methyl-3H-azepine.
What is the SMILES notation for 4,6-difluoro-2-methyl-3H-azepine?
The canonical SMILES for 4,6-difluoro-2-methyl-3H-azepine is CC1=NC=C(F)C=C(F)C1.
What is the InChIKey of 4,6-difluoro-2-methyl-3H-azepine?
The InChIKey is ICXQRDIOVXAWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N/c1-5-2-6(8)3-7(9)4-10-5/h3-4H,2H2,1H3.
What are the key properties of 4,6-difluoro-2-methyl-3H-azepine?
4,6-difluoro-2-methyl-3H-azepine has a molecular weight of 143.14 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-methyl-3H-azepine is sourced from PubChem (CID 166768896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).