3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile

C6H8F3NO — CID 66274802

IUPAC3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile
SMILESCC(OCCC#N)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-5(6(7,8)9)11-4-2-3-10/h5H,2,4H2,1H3
InChIKeyLQYHFCDNZDXTNT-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.87
Rot. Bonds3

About 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile

3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile (PubChem CID 66274802) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile
PubChem CID66274802
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile
SMILESCC(OCCC#N)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-5(6(7,8)9)11-4-2-3-10/h5H,2,4H2,1H3
InChIKeyLQYHFCDNZDXTNT-UHFFFAOYSA-N
XLogP1.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile (CID 66274802) is 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile is CC(OCCC#N)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
The InChIKey is LQYHFCDNZDXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-5(6(7,8)9)11-4-2-3-10/h5H,2,4H2,1H3.
What are the key properties of 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile?
3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yloxy)propanenitrile is sourced from PubChem (CID 66274802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).