7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine

C9H14FN — CID 123322899

IUPAC7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine
SMILESCC1=CCCN(C)C(F)=C1C
InChIInChI=1S/C9H14FN/c1-7-5-4-6-11(3)9(10)8(7)2/h5H,4,6H2,1-3H3
InChIKeyKEHZCZINRLLXGA-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.47
Rot. Bonds

About 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine

7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine (PubChem CID 123322899) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine.

Molecular Properties

Compound Name7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine
PubChem CID123322899
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine
SMILESCC1=CCCN(C)C(F)=C1C
InChIInChI=1S/C9H14FN/c1-7-5-4-6-11(3)9(10)8(7)2/h5H,4,6H2,1-3H3
InChIKeyKEHZCZINRLLXGA-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.47
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-fluoro-1,5,6-trimethyl-2,3-dihydroazepine?
The IUPAC name of 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine (CID 123322899) is 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine.
What is the SMILES notation for 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine?
The canonical SMILES for 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine is CC1=CCCN(C)C(F)=C1C.
What is the InChIKey of 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine?
The InChIKey is KEHZCZINRLLXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-7-5-4-6-11(3)9(10)8(7)2/h5H,4,6H2,1-3H3.
What are the key properties of 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine?
7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine has a molecular weight of 155.22 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,5,6-trimethyl-2,3-dihydroazepine is sourced from PubChem (CID 123322899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).