3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile

C11H12F3NO — CID 163292078

IUPAC3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile
SMILESN#CCC(=O)C1(C(F)(F)F)CC2(CCC2)C1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(8(16)2-5-15)6-9(7-10)3-1-4-9/h1-4,6-7H2
InChIKeyDPLVVDFBHBXHCG-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.98
Rot. Bonds2

About 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile

3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile (PubChem CID 163292078) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile
PubChem CID163292078
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile
SMILESN#CCC(=O)C1(C(F)(F)F)CC2(CCC2)C1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(8(16)2-5-15)6-9(7-10)3-1-4-9/h1-4,6-7H2
InChIKeyDPLVVDFBHBXHCG-UHFFFAOYSA-N
XLogP2.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile (CID 163292078) is 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile is N#CCC(=O)C1(C(F)(F)F)CC2(CCC2)C1.
What is the InChIKey of 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile?
The InChIKey is DPLVVDFBHBXHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)10(8(16)2-5-15)6-9(7-10)3-1-4-9/h1-4,6-7H2.
What are the key properties of 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile?
3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile has a molecular weight of 231.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile is sourced from PubChem (CID 163292078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).