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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Related Compounds

2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile
CID 84810763
CID 172764303
CID 172764303
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
CID 84784282
[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid
CID 75485830
2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 134818936
2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
CID 84782008
2-(4-amino-2-fluorophenyl)-2-methylpropanenitrile
CID 67545496
3-tert-butyl-4,5-difluorobenzene-1,2-diol
CID 87961156
4-(2-aminopropan-2-yl)-2,6-difluorobenzene-1,3-diol
CID 84777103
6-[2-(3,5-difluoro-2-hydroxy-4-methylphenyl)propan-2-yl]-2,4-difluoro-3-methylphenol
CID 139903440
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
CID 84809487

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).