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

C10H13FN2 — CID 144947293

IUPACethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile
SMILESCC.CC1=CC(C#N)=C(F)C=NC1
InChIInChI=1S/C8H7FN2.C2H6/c1-6-2-7(3-10)8(9)5-11-4-6;1-2/h2,5H,4H2,1H3;1-2H3
InChIKeyNJCUAAJHSXTLAE-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.79
Rot. Bonds

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

ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile (PubChem CID 144947293) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile.

Molecular Properties

Compound Nameethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile
PubChem CID144947293
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Nameethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile
SMILESCC.CC1=CC(C#N)=C(F)C=NC1
InChIInChI=1S/C8H7FN2.C2H6/c1-6-2-7(3-10)8(9)5-11-4-6;1-2/h2,5H,4H2,1H3;1-2H3
InChIKeyNJCUAAJHSXTLAE-UHFFFAOYSA-N
XLogP2.79
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile
CID 144947229
6-fluoro-3-methyl-2H-azepine-5-carbonitrile
CID 144947294
(Z,2E)-2-(2-methyliminoethylidene)pent-3-enenitrile
CID 89984254
2-Cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile
CID 143128859
ethane;2-fluoro-4-methyl-2H-azepine
CID 143142140
2-methyl-2H-azepine-6-carbonitrile
CID 143791608
(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enenitrile
CID 169801711
(E)-4-(3-methyl-2H-azepin-5-yl)but-2-enenitrile
CID 173796333
(2E,4Z,6E)-2,5,6-trimethyl-8-methyliminoocta-2,4,6-trienenitrile
CID 153544812
(Z,2E)-2-ethylidene-4-methyl-5-methyliminopent-3-enenitrile
CID 164087548

Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
The IUPAC name of ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile (CID 144947293) is ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile.
What is the SMILES notation for ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
The canonical SMILES for ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile is CC.CC1=CC(C#N)=C(F)C=NC1.
What is the InChIKey of ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
The InChIKey is NJCUAAJHSXTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2.C2H6/c1-6-2-7(3-10)8(9)5-11-4-6;1-2/h2,5H,4H2,1H3;1-2H3.
What are the key properties of ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile?
ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile has a molecular weight of 180.23 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-3-methyl-2H-azepine-5-carbonitrile is sourced from PubChem (CID 144947293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).