3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile

C8H8F3NO — CID 66876582

IUPAC3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CCC(=O)C1(C(F)(F)F)CCC1
InChIInChI=1S/C8H8F3NO/c9-8(10,11)7(3-1-4-7)6(13)2-5-12/h1-4H2
InChIKeyGQACZXXFJWIHTK-UHFFFAOYSA-N
MW191.15 g/mol
LogP2.20
Rot. Bonds2

About 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile

3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile (PubChem CID 66876582) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
PubChem CID66876582
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CCC(=O)C1(C(F)(F)F)CCC1
InChIInChI=1S/C8H8F3NO/c9-8(10,11)7(3-1-4-7)6(13)2-5-12/h1-4H2
InChIKeyGQACZXXFJWIHTK-UHFFFAOYSA-N
XLogP2.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The IUPAC name of 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile (CID 66876582) is 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile is N#CCC(=O)C1(C(F)(F)F)CCC1.
What is the InChIKey of 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The InChIKey is GQACZXXFJWIHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c9-8(10,11)7(3-1-4-7)6(13)2-5-12/h1-4H2.
What are the key properties of 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile has a molecular weight of 191.15 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 3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile is sourced from PubChem (CID 66876582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).