3-chloro-6-fluoro-5,7-dimethyl-4H-azepine

C8H9ClFN — CID 167199795

IUPAC3-chloro-6-fluoro-5,7-dimethyl-4H-azepine
SMILESCC1=NC=C(Cl)CC(C)=C1F
InChIInChI=1S/C8H9ClFN/c1-5-3-7(9)4-11-6(2)8(5)10/h4H,3H2,1-2H3
InChIKeyVZADQZWVSAMQGQ-UHFFFAOYSA-N
MW173.62 g/mol
LogP3.17
Rot. Bonds

About 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine

3-chloro-6-fluoro-5,7-dimethyl-4H-azepine (PubChem CID 167199795) has the molecular formula C8H9ClFN and a molecular weight of 173.62 g/mol. Its IUPAC name is 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine.

Molecular Properties

Compound Name3-chloro-6-fluoro-5,7-dimethyl-4H-azepine
PubChem CID167199795
Molecular FormulaC8H9ClFN
Molecular Weight173.62 g/mol
Exact Mass173.04
IUPAC Name3-chloro-6-fluoro-5,7-dimethyl-4H-azepine
SMILESCC1=NC=C(Cl)CC(C)=C1F
InChIInChI=1S/C8H9ClFN/c1-5-3-7(9)4-11-6(2)8(5)10/h4H,3H2,1-2H3
InChIKeyVZADQZWVSAMQGQ-UHFFFAOYSA-N
XLogP3.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine?
The IUPAC name of 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine (CID 167199795) is 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine.
What is the SMILES notation for 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine?
The canonical SMILES for 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine is CC1=NC=C(Cl)CC(C)=C1F.
What is the InChIKey of 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine?
The InChIKey is VZADQZWVSAMQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN/c1-5-3-7(9)4-11-6(2)8(5)10/h4H,3H2,1-2H3.
What are the key properties of 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine?
3-chloro-6-fluoro-5,7-dimethyl-4H-azepine has a molecular weight of 173.62 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-5,7-dimethyl-4H-azepine is sourced from PubChem (CID 167199795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).