2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile

C11H8F3NO — CID 11107079

IUPAC2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO/c1-7(6-15)10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5,10,16H,1H2
InChIKeyVANVANNXAKFOOY-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.82
Rot. Bonds2

About 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile

2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile (PubChem CID 11107079) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile
PubChem CID11107079
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO/c1-7(6-15)10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5,10,16H,1H2
InChIKeyVANVANNXAKFOOY-UHFFFAOYSA-N
XLogP2.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mandelonitrile
CID 10758
p,alpha-DIMETHYLBENZYL ALCOHOL
CID 10817
PF-998425
CID 25093231
(S)-Mandelonitrile
CID 439767
Mandelonitrile, (+)-
CID 9548674
4-(Trifluoromethyl)benzenemethanol
CID 67684
p-Cyanobenzyl alcohol
CID 160549
(S)-alpha-(Trifluoromethyl)benzyl alcohol
CID 95556
1-p-Tolylethanol, (+)-
CID 6999807
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyl alcohol
CID 16211365
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)benzyl alcohol
CID 16211438
4-(2-Hydroxycyclohexyl)-2-(trifluoromethyl)benzonitrile
CID 25093229

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile (CID 11107079) is 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile?
The InChIKey is VANVANNXAKFOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-7(6-15)10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5,10,16H,1H2.
What are the key properties of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile?
2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile has a molecular weight of 227.18 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enenitrile is sourced from PubChem (CID 11107079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).