3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile

C8H8FNO — CID 164765490

IUPAC3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile
SMILESN#CCC(=O)C12CC(F)(C1)C2
InChIInChI=1S/C8H8FNO/c9-8-3-7(4-8,5-8)6(11)1-2-10/h1,3-5H2
InChIKeyTWWITXBCASIVBV-UHFFFAOYSA-N
MW153.16 g/mol
LogP1.36
Rot. Bonds2

About 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile

3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile (PubChem CID 164765490) has the molecular formula C8H8FNO and a molecular weight of 153.16 g/mol. Its IUPAC name is 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile
PubChem CID164765490
Molecular FormulaC8H8FNO
Molecular Weight153.16 g/mol
Exact Mass153.06
IUPAC Name3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile
SMILESN#CCC(=O)C12CC(F)(C1)C2
InChIInChI=1S/C8H8FNO/c9-8-3-7(4-8,5-8)6(11)1-2-10/h1,3-5H2
InChIKeyTWWITXBCASIVBV-UHFFFAOYSA-N
XLogP1.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile (CID 164765490) is 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile is N#CCC(=O)C12CC(F)(C1)C2.
What is the InChIKey of 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile?
The InChIKey is TWWITXBCASIVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO/c9-8-3-7(4-8,5-8)6(11)1-2-10/h1,3-5H2.
What are the key properties of 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile?
3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile has a molecular weight of 153.16 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile is sourced from PubChem (CID 164765490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).