2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile

C10H8F3NO — CID 84783703

IUPAC2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile
SMILESCC(C)(C#N)c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C10H8F3NO/c1-10(2,4-14)5-3-6(11)7(12)8(13)9(5)15/h3,15H,1-2H3
InChIKeyCAIWMCBWOJRTAS-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.61
Rot. Bonds1

About 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile

2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile (PubChem CID 84783703) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile
PubChem CID84783703
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile
SMILESCC(C)(C#N)c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C10H8F3NO/c1-10(2,4-14)5-3-6(11)7(12)8(13)9(5)15/h3,15H,1-2H3
InChIKeyCAIWMCBWOJRTAS-UHFFFAOYSA-N
XLogP2.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile?
The IUPAC name of 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile (CID 84783703) is 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile?
The canonical SMILES for 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile is CC(C)(C#N)c1cc(F)c(F)c(F)c1O.
What is the InChIKey of 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile?
The InChIKey is CAIWMCBWOJRTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-10(2,4-14)5-3-6(11)7(12)8(13)9(5)15/h3,15H,1-2H3.
What are the key properties of 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile?
2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile has a molecular weight of 215.17 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 84783703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).