6-fluoro-3-methyl-2H-azepine-5-carbonitrile

C8H7FN2 — CID 144947294

IUPAC6-fluoro-3-methyl-2H-azepine-5-carbonitrile
SMILESCC1=CC(C#N)=C(F)C=NC1
InChIInChI=1S/C8H7FN2/c1-6-2-7(3-10)8(9)5-11-4-6/h2,5H,4H2,1H3
InChIKeyRSASNJIELZOAMV-UHFFFAOYSA-N
MW150.16 g/mol
LogP1.76
Rot. Bonds

About 6-fluoro-3-methyl-2H-azepine-5-carbonitrile

6-fluoro-3-methyl-2H-azepine-5-carbonitrile (PubChem CID 144947294) has the molecular formula C8H7FN2 and a molecular weight of 150.16 g/mol. Its IUPAC name is 6-fluoro-3-methyl-2H-azepine-5-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-methyl-2H-azepine-5-carbonitrile
PubChem CID144947294
Molecular FormulaC8H7FN2
Molecular Weight150.16 g/mol
Exact Mass150.06
IUPAC Name6-fluoro-3-methyl-2H-azepine-5-carbonitrile
SMILESCC1=CC(C#N)=C(F)C=NC1
InChIInChI=1S/C8H7FN2/c1-6-2-7(3-10)8(9)5-11-4-6/h2,5H,4H2,1H3
InChIKeyRSASNJIELZOAMV-UHFFFAOYSA-N
XLogP1.76
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
The IUPAC name of 6-fluoro-3-methyl-2H-azepine-5-carbonitrile (CID 144947294) is 6-fluoro-3-methyl-2H-azepine-5-carbonitrile.
What is the SMILES notation for 6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
The canonical SMILES for 6-fluoro-3-methyl-2H-azepine-5-carbonitrile is CC1=CC(C#N)=C(F)C=NC1.
What is the InChIKey of 6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
The InChIKey is RSASNJIELZOAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2/c1-6-2-7(3-10)8(9)5-11-4-6/h2,5H,4H2,1H3.
What are the key properties of 6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
6-fluoro-3-methyl-2H-azepine-5-carbonitrile has a molecular weight of 150.16 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-2H-azepine-5-carbonitrile is sourced from PubChem (CID 144947294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).