3-fluoro-6-propan-2-yl-4H-azepine

C9H12FN — CID 167012471

IUPAC3-fluoro-6-propan-2-yl-4H-azepine
SMILESCC(C)C1=CCC(F)=CN=C1
InChIInChI=1S/C9H12FN/c1-7(2)8-3-4-9(10)6-11-5-8/h3,5-7H,4H2,1-2H3
InChIKeyDJLILPHZRJFQKK-UHFFFAOYSA-N
MW153.20 g/mol
LogP2.85
Rot. Bonds1

About 3-fluoro-6-propan-2-yl-4H-azepine

3-fluoro-6-propan-2-yl-4H-azepine (PubChem CID 167012471) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is 3-fluoro-6-propan-2-yl-4H-azepine.

Molecular Properties

Compound Name3-fluoro-6-propan-2-yl-4H-azepine
PubChem CID167012471
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name3-fluoro-6-propan-2-yl-4H-azepine
SMILESCC(C)C1=CCC(F)=CN=C1
InChIInChI=1S/C9H12FN/c1-7(2)8-3-4-9(10)6-11-5-8/h3,5-7H,4H2,1-2H3
InChIKeyDJLILPHZRJFQKK-UHFFFAOYSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-propan-2-yl-4H-azepine?
The IUPAC name of 3-fluoro-6-propan-2-yl-4H-azepine (CID 167012471) is 3-fluoro-6-propan-2-yl-4H-azepine.
What is the SMILES notation for 3-fluoro-6-propan-2-yl-4H-azepine?
The canonical SMILES for 3-fluoro-6-propan-2-yl-4H-azepine is CC(C)C1=CCC(F)=CN=C1.
What is the InChIKey of 3-fluoro-6-propan-2-yl-4H-azepine?
The InChIKey is DJLILPHZRJFQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN/c1-7(2)8-3-4-9(10)6-11-5-8/h3,5-7H,4H2,1-2H3.
What are the key properties of 3-fluoro-6-propan-2-yl-4H-azepine?
3-fluoro-6-propan-2-yl-4H-azepine has a molecular weight of 153.20 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-propan-2-yl-4H-azepine is sourced from PubChem (CID 167012471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).