2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile

C4H4F3NO3 — CID 89493251

IUPAC2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile
SMILESN#CC(O)C(O)OC(F)(F)F
InChIInChI=1S/C4H4F3NO3/c5-4(6,7)11-3(10)2(9)1-8/h2-3,9-10H
InChIKeyXRKLHYFJZQXGCH-UHFFFAOYSA-N
MW171.07 g/mol
LogP-0.27
Rot. Bonds2

About 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile

2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile (PubChem CID 89493251) has the molecular formula C4H4F3NO3 and a molecular weight of 171.07 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile
PubChem CID89493251
Molecular FormulaC4H4F3NO3
Molecular Weight171.07 g/mol
Exact Mass171.01
IUPAC Name2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile
SMILESN#CC(O)C(O)OC(F)(F)F
InChIInChI=1S/C4H4F3NO3/c5-4(6,7)11-3(10)2(9)1-8/h2-3,9-10H
InChIKeyXRKLHYFJZQXGCH-UHFFFAOYSA-N
XLogP-0.27
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile (CID 89493251) is 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile is N#CC(O)C(O)OC(F)(F)F.
What is the InChIKey of 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile?
The InChIKey is XRKLHYFJZQXGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO3/c5-4(6,7)11-3(10)2(9)1-8/h2-3,9-10H.
What are the key properties of 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile?
2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile has a molecular weight of 171.07 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(trifluoromethoxy)propanenitrile is sourced from PubChem (CID 89493251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).