3,3,3-trifluoro-2,2-dimethylpropanenitrile

C5H6F3N — CID 20767654

IUPAC3,3,3-trifluoro-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(F)(F)F
InChIInChI=1S/C5H6F3N/c1-4(2,3-9)5(6,7)8/h1-2H3
InChIKeyZBHNUTIHLMUHEB-UHFFFAOYSA-N
MW137.10 g/mol
LogP2.10
Rot. Bonds

About 3,3,3-trifluoro-2,2-dimethylpropanenitrile

3,3,3-trifluoro-2,2-dimethylpropanenitrile (PubChem CID 20767654) has the molecular formula C5H6F3N and a molecular weight of 137.10 g/mol. Its IUPAC name is 3,3,3-trifluoro-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2,2-dimethylpropanenitrile
PubChem CID20767654
Molecular FormulaC5H6F3N
Molecular Weight137.10 g/mol
Exact Mass137.05
IUPAC Name3,3,3-trifluoro-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(F)(F)F
InChIInChI=1S/C5H6F3N/c1-4(2,3-9)5(6,7)8/h1-2H3
InChIKeyZBHNUTIHLMUHEB-UHFFFAOYSA-N
XLogP2.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.10
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2,2-dimethylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2,2-dimethylpropanenitrile (CID 20767654) is 3,3,3-trifluoro-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2,2-dimethylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2,2-dimethylpropanenitrile is CC(C)(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2,2-dimethylpropanenitrile?
The InChIKey is ZBHNUTIHLMUHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N/c1-4(2,3-9)5(6,7)8/h1-2H3.
What are the key properties of 3,3,3-trifluoro-2,2-dimethylpropanenitrile?
3,3,3-trifluoro-2,2-dimethylpropanenitrile has a molecular weight of 137.10 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2,2-dimethylpropanenitrile is sourced from PubChem (CID 20767654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).