(E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C11H8F3NO — CID 10537270

IUPAC(E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)CO
InChIInChI=1S/C11H8F3NO/c12-11(13,14)10-3-1-8(2-4-10)5-9(6-15)7-16/h1-5,16H,7H2/b9-5+
InChIKeyZNCZBOOKEFNDBN-WEVVVXLNSA-N
MW227.18 g/mol
LogP2.60
Rot. Bonds2

About (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 10537270) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID10537270
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name(E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)CO
InChIInChI=1S/C11H8F3NO/c12-11(13,14)10-3-1-8(2-4-10)5-9(6-15)7-16/h1-5,16H,7H2/b9-5+
InChIKeyZNCZBOOKEFNDBN-WEVVVXLNSA-N
XLogP2.60
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 ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 10537270) is (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(C(F)(F)F)cc1)CO.
What is the InChIKey of (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is ZNCZBOOKEFNDBN-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H8F3NO/c12-11(13,14)10-3-1-8(2-4-10)5-9(6-15)7-16/h1-5,16H,7H2/b9-5+.
What are the key properties of (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 227.18 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 10537270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).