2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile

C6H8F3NO — CID 66275238

IUPAC2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile
SMILESCC(C#N)OC(C)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(3-10)11-5(2)6(7,8)9/h4-5H,1-2H3
InChIKeyAKLNDKFXPNUYOT-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.87
Rot. Bonds2

About 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile

2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile (PubChem CID 66275238) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile
PubChem CID66275238
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile
SMILESCC(C#N)OC(C)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(3-10)11-5(2)6(7,8)9/h4-5H,1-2H3
InChIKeyAKLNDKFXPNUYOT-UHFFFAOYSA-N
XLogP1.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile (CID 66275238) is 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile is CC(C#N)OC(C)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
The InChIKey is AKLNDKFXPNUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-4(3-10)11-5(2)6(7,8)9/h4-5H,1-2H3.
What are the key properties of 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yloxy)propanenitrile is sourced from PubChem (CID 66275238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).