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

C13H9F6NO — CID 127048378

IUPAC4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESC=C(C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H9F6NO/c1-7(2)11(21,13(17,18)19)9-4-3-8(6-20)10(5-9)12(14,15)16/h3-5,21H,1H2,2H3
InChIKeyXCOVFURQZRWADU-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.90
Rot. Bonds2

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

4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127048378) has the molecular formula C13H9F6NO and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID127048378
Molecular FormulaC13H9F6NO
Molecular Weight309.21 g/mol
Exact Mass309.06
IUPAC Name4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESC=C(C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H9F6NO/c1-7(2)11(21,13(17,18)19)9-4-3-8(6-20)10(5-9)12(14,15)16/h3-5,21H,1H2,2H3
InChIKeyXCOVFURQZRWADU-UHFFFAOYSA-N
XLogP3.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.90
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-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile (CID 127048378) is 4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile is C=C(C)C(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-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XCOVFURQZRWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO/c1-7(2)11(21,13(17,18)19)9-4-3-8(6-20)10(5-9)12(14,15)16/h3-5,21H,1H2,2H3.
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,1,1-trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.90, 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-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127048378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).