4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile

C12H7F6NO — CID 127049032

IUPAC4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESC=CC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H7F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h2-5,20H,1H2
InChIKeyKBMOFJHJKCXQNL-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.51
Rot. Bonds2

About 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile

4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127049032) has the molecular formula C12H7F6NO and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID127049032
Molecular FormulaC12H7F6NO
Molecular Weight295.18 g/mol
Exact Mass295.04
IUPAC Name4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESC=CC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H7F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h2-5,20H,1H2
InChIKeyKBMOFJHJKCXQNL-UHFFFAOYSA-N
XLogP3.51
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile (CID 127049032) is 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile is C=CC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KBMOFJHJKCXQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h2-5,20H,1H2.
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127049032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).