(3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile

C12H7F3N2O — CID 23369897

IUPAC(3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile
SMILESN#C/C(=C\c1cccc(C(F)(F)F)c1)C(O)C#N
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)10-3-1-2-8(5-10)4-9(6-16)11(18)7-17/h1-5,11,18H/b9-4+
InChIKeyBKYYUKUFEPKMCU-RUDMXATFSA-N
MW252.20 g/mol
LogP2.50
Rot. Bonds2

About (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile

(3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile (PubChem CID 23369897) has the molecular formula C12H7F3N2O and a molecular weight of 252.20 g/mol. Its IUPAC name is (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile.

Molecular Properties

Compound Name(3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile
PubChem CID23369897
Molecular FormulaC12H7F3N2O
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name(3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile
SMILESN#C/C(=C\c1cccc(C(F)(F)F)c1)C(O)C#N
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)10-3-1-2-8(5-10)4-9(6-16)11(18)7-17/h1-5,11,18H/b9-4+
InChIKeyBKYYUKUFEPKMCU-RUDMXATFSA-N
XLogP2.50
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile?
The IUPAC name of (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile (CID 23369897) is (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile.
What is the SMILES notation for (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile?
The canonical SMILES for (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile is N#C/C(=C\c1cccc(C(F)(F)F)c1)C(O)C#N.
What is the InChIKey of (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile?
The InChIKey is BKYYUKUFEPKMCU-RUDMXATFSA-N. The full InChI is InChI=1S/C12H7F3N2O/c13-12(14,15)10-3-1-2-8(5-10)4-9(6-16)11(18)7-17/h1-5,11,18H/b9-4+.
What are the key properties of (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile?
(3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile has a molecular weight of 252.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile is sourced from PubChem (CID 23369897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).