3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile

C9H6F3NO — CID 4607338

IUPAC3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile
SMILESN#CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8(14,6-13)7-4-2-1-3-5-7/h1-5,14H
InChIKeyFFXHDJHFAYTIHJ-UHFFFAOYSA-N
MW201.15 g/mol
LogP1.96
Rot. Bonds1

About 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile

3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile (PubChem CID 4607338) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile
PubChem CID4607338
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile
SMILESN#CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8(14,6-13)7-4-2-1-3-5-7/h1-5,14H
InChIKeyFFXHDJHFAYTIHJ-UHFFFAOYSA-N
XLogP1.96
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile (CID 4607338) is 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile is N#CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile?
The InChIKey is FFXHDJHFAYTIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-9(11,12)8(14,6-13)7-4-2-1-3-5-7/h1-5,14H.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile?
3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile has a molecular weight of 201.15 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile is sourced from PubChem (CID 4607338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).