3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

C10H6F3NO — CID 172704714

IUPAC3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=CO)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9-4-2-1-3-8(9)7(5-14)6-15/h1-4,6,15H
InChIKeyDKTZCQXQUYSFHL-UHFFFAOYSA-N
MW213.16 g/mol
LogP3.13
Rot. Bonds1

About 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 172704714) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID172704714
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=CO)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9-4-2-1-3-8(9)7(5-14)6-15/h1-4,6,15H
InChIKeyDKTZCQXQUYSFHL-UHFFFAOYSA-N
XLogP3.13
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67053494
(E)-3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 59499325
1-cyanoethenyl 2-(trifluoromethyl)benzoate
CID 154449158
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 67899653
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
potassium 2-(trifluoromethyl)benzoate
CID 162538888
(NZ)-N-[1-[2-(trifluoromethyl)phenyl]propylidene]hydroxylamine
CID 154038500
N-(2-cyanophenyl)-2-(trifluoromethyl)benzamide
CID 24695576
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
(1E)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride
CID 51503951

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 172704714) is 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=CO)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is DKTZCQXQUYSFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)9-4-2-1-3-8(9)7(5-14)6-15/h1-4,6,15H.
What are the key properties of 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 213.16 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 172704714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).