2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide

C9H8F3NO — CID 175869913

IUPAC2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide
SMILESN#CC(=O)CC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8-3-7(4-8,5-8)1-6(14)2-13/h1,3-5H2
InChIKeyMGFRFQTWWVOAJE-UHFFFAOYSA-N
MW203.16 g/mol
LogP2.20
Rot. Bonds2

About 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide

2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide (PubChem CID 175869913) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide
PubChem CID175869913
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide
SMILESN#CC(=O)CC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8-3-7(4-8,5-8)1-6(14)2-13/h1,3-5H2
InChIKeyMGFRFQTWWVOAJE-UHFFFAOYSA-N
XLogP2.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide?
The IUPAC name of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide (CID 175869913) is 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide?
The canonical SMILES for 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide is N#CC(=O)CC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide?
The InChIKey is MGFRFQTWWVOAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO/c10-9(11,12)8-3-7(4-8,5-8)1-6(14)2-13/h1,3-5H2.
What are the key properties of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide?
2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide has a molecular weight of 203.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide is sourced from PubChem (CID 175869913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).