7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile

C16H23F2NO — CID 151823241

IUPAC7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile
SMILESCC(C)(CCCC#N)CC(=O)C12CC(C(C)(F)F)(C1)C2
InChIInChI=1S/C16H23F2NO/c1-13(2,6-4-5-7-19)8-12(20)15-9-16(10-15,11-15)14(3,17)18/h4-6,8-11H2,1-3H3
InChIKeySDBJYBXURBVIII-UHFFFAOYSA-N
MW283.36 g/mol
LogP4.49
Rot. Bonds7

About 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile

7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile (PubChem CID 151823241) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile.

Molecular Properties

Compound Name7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile
PubChem CID151823241
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile
SMILESCC(C)(CCCC#N)CC(=O)C12CC(C(C)(F)F)(C1)C2
InChIInChI=1S/C16H23F2NO/c1-13(2,6-4-5-7-19)8-12(20)15-9-16(10-15,11-15)14(3,17)18/h4-6,8-11H2,1-3H3
InChIKeySDBJYBXURBVIII-UHFFFAOYSA-N
XLogP4.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile?
The IUPAC name of 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile (CID 151823241) is 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile.
What is the SMILES notation for 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile?
The canonical SMILES for 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile is CC(C)(CCCC#N)CC(=O)C12CC(C(C)(F)F)(C1)C2.
What is the InChIKey of 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile?
The InChIKey is SDBJYBXURBVIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-13(2,6-4-5-7-19)8-12(20)15-9-16(10-15,11-15)14(3,17)18/h4-6,8-11H2,1-3H3.
What are the key properties of 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile?
7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile has a molecular weight of 283.36 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile is sourced from PubChem (CID 151823241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).