2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile

C15H20F2N2O — CID 142397973

IUPAC2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(CC(F)F)CCCC21
InChIInChI=1S/C15H20F2N2O/c1-15(2)12-4-3-5-19(9-13(16)17)8-11(12)6-10(7-18)14(15)20/h6,11-13H,3-5,8-9H2,1-2H3
InChIKeySJJUNXGZNANTIC-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.64
Rot. Bonds2

About 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile

2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile (PubChem CID 142397973) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile
PubChem CID142397973
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(CC(F)F)CCCC21
InChIInChI=1S/C15H20F2N2O/c1-15(2)12-4-3-5-19(9-13(16)17)8-11(12)6-10(7-18)14(15)20/h6,11-13H,3-5,8-9H2,1-2H3
InChIKeySJJUNXGZNANTIC-UHFFFAOYSA-N
XLogP2.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile?
The IUPAC name of 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile (CID 142397973) is 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile.
What is the SMILES notation for 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile?
The canonical SMILES for 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile is CC1(C)C(=O)C(C#N)=CC2CN(CC(F)F)CCCC21.
What is the InChIKey of 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile?
The InChIKey is SJJUNXGZNANTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-15(2)12-4-3-5-19(9-13(16)17)8-11(12)6-10(7-18)14(15)20/h6,11-13H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile?
2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile has a molecular weight of 282.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-6,6-dimethyl-7-oxo-1,3,4,5,5a,9a-hexahydro-2-benzazepine-8-carbonitrile is sourced from PubChem (CID 142397973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).