6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile

C9H9FN2 — CID 144947229

IUPAC6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile
SMILESCC1=CC(C#N)=C(F)C(C)=NC1
InChIInChI=1S/C9H9FN2/c1-6-3-8(4-11)9(10)7(2)12-5-6/h3H,5H2,1-2H3
InChIKeyVSGPFCAUWPQKAU-UHFFFAOYSA-N
MW164.18 g/mol
LogP2.15
Rot. Bonds

About 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile

6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile (PubChem CID 144947229) has the molecular formula C9H9FN2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile
PubChem CID144947229
Molecular FormulaC9H9FN2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile
SMILESCC1=CC(C#N)=C(F)C(C)=NC1
InChIInChI=1S/C9H9FN2/c1-6-3-8(4-11)9(10)7(2)12-5-6/h3H,5H2,1-2H3
InChIKeyVSGPFCAUWPQKAU-UHFFFAOYSA-N
XLogP2.15
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-2-(1-fluoroethenyl)-4-methyliminopent-2-enenitrile
CID 123821610
(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile
CID 144726168
6-fluoro-3-methyl-2H-azepine-5-carbonitrile
CID 144947294
(E)-2-ethenyl-4-methyliminopent-2-enenitrile
CID 117783478
(Z)-2-methylidene-5-methyliminohex-3-enenitrile
CID 117783479
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
CID 139385990
ethane;N-[(4Z)-4-methylhexa-2,4-dienyl]ethanimidoyl cyanide;propane
CID 143343941
(E)-2-ethenyl-4-propan-2-yliminopent-2-enenitrile
CID 144136620
ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile
CID 144947293
N-[(4Z)-4-methylhexa-2,4-dienyl]ethanimidoyl cyanide
CID 143343942

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile?
The IUPAC name of 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile (CID 144947229) is 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile.
What is the SMILES notation for 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile?
The canonical SMILES for 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile is CC1=CC(C#N)=C(F)C(C)=NC1.
What is the InChIKey of 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile?
The InChIKey is VSGPFCAUWPQKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2/c1-6-3-8(4-11)9(10)7(2)12-5-6/h3H,5H2,1-2H3.
What are the key properties of 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile?
6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile has a molecular weight of 164.18 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile is sourced from PubChem (CID 144947229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).