7-chloro-6-fluoro-4-methyl-3H-azepine

C7H7ClFN — CID 143553397

IUPAC7-chloro-6-fluoro-4-methyl-3H-azepine
SMILESCC1=CC(F)=C(Cl)N=CC1
InChIInChI=1S/C7H7ClFN/c1-5-2-3-10-7(8)6(9)4-5/h3-4H,2H2,1H3
InChIKeyMZCSCPRWDKOHRO-UHFFFAOYSA-N
MW159.59 g/mol
LogP2.78
Rot. Bonds

About 7-chloro-6-fluoro-4-methyl-3H-azepine

7-chloro-6-fluoro-4-methyl-3H-azepine (PubChem CID 143553397) has the molecular formula C7H7ClFN and a molecular weight of 159.59 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-methyl-3H-azepine.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-methyl-3H-azepine
PubChem CID143553397
Molecular FormulaC7H7ClFN
Molecular Weight159.59 g/mol
Exact Mass159.03
IUPAC Name7-chloro-6-fluoro-4-methyl-3H-azepine
SMILESCC1=CC(F)=C(Cl)N=CC1
InChIInChI=1S/C7H7ClFN/c1-5-2-3-10-7(8)6(9)4-5/h3-4H,2H2,1H3
InChIKeyMZCSCPRWDKOHRO-UHFFFAOYSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.59
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-methyl-3H-azepine?
The IUPAC name of 7-chloro-6-fluoro-4-methyl-3H-azepine (CID 143553397) is 7-chloro-6-fluoro-4-methyl-3H-azepine.
What is the SMILES notation for 7-chloro-6-fluoro-4-methyl-3H-azepine?
The canonical SMILES for 7-chloro-6-fluoro-4-methyl-3H-azepine is CC1=CC(F)=C(Cl)N=CC1.
What is the InChIKey of 7-chloro-6-fluoro-4-methyl-3H-azepine?
The InChIKey is MZCSCPRWDKOHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFN/c1-5-2-3-10-7(8)6(9)4-5/h3-4H,2H2,1H3.
What are the key properties of 7-chloro-6-fluoro-4-methyl-3H-azepine?
7-chloro-6-fluoro-4-methyl-3H-azepine has a molecular weight of 159.59 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-methyl-3H-azepine is sourced from PubChem (CID 143553397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).