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

C14H20FNO — CID 155229510

IUPAC7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile
SMILESCC(C)(CCCC#N)CC(=O)C12CC(F)(C1)C2
InChIInChI=1S/C14H20FNO/c1-12(2,5-3-4-6-16)7-11(17)13-8-14(15,9-13)10-13/h3-5,7-10H2,1-2H3
InChIKeyAARIKSBQGHNDFG-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.56
Rot. Bonds6

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

7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile (PubChem CID 155229510) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile.

Molecular Properties

Compound Name7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile
PubChem CID155229510
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile
SMILESCC(C)(CCCC#N)CC(=O)C12CC(F)(C1)C2
InChIInChI=1S/C14H20FNO/c1-12(2,5-3-4-6-16)7-11(17)13-8-14(15,9-13)10-13/h3-5,7-10H2,1-2H3
InChIKeyAARIKSBQGHNDFG-UHFFFAOYSA-N
XLogP3.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile?
The IUPAC name of 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile (CID 155229510) is 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile.
What is the SMILES notation for 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile?
The canonical SMILES for 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile is CC(C)(CCCC#N)CC(=O)C12CC(F)(C1)C2.
What is the InChIKey of 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile?
The InChIKey is AARIKSBQGHNDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO/c1-12(2,5-3-4-6-16)7-11(17)13-8-14(15,9-13)10-13/h3-5,7-10H2,1-2H3.
What are the key properties of 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile?
7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile has a molecular weight of 237.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile is sourced from PubChem (CID 155229510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).