2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile

C10H8BrF2NO — CID 84810763

IUPAC2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(F)c(F)c(Br)c1O
InChIInChI=1S/C10H8BrF2NO/c1-10(2,4-14)5-3-6(12)8(13)7(11)9(5)15/h3,15H,1-2H3
InChIKeyGWOSCGKLONWUHN-UHFFFAOYSA-N
MW276.08 g/mol
LogP3.23
Rot. Bonds1

About 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile

2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile (PubChem CID 84810763) has the molecular formula C10H8BrF2NO and a molecular weight of 276.08 g/mol. Its IUPAC name is 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile
PubChem CID84810763
Molecular FormulaC10H8BrF2NO
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(F)c(F)c(Br)c1O
InChIInChI=1S/C10H8BrF2NO/c1-10(2,4-14)5-3-6(12)8(13)7(11)9(5)15/h3,15H,1-2H3
InChIKeyGWOSCGKLONWUHN-UHFFFAOYSA-N
XLogP3.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 53.23
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-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile
CID 84783703
2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
CID 84809487
2,6-dibromo-3,4-difluorophenol
CID 84814133
CID 172764303
CID 172764303
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
CID 84784282
2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine
CID 117111939
6-(2-amino-2-methylpropyl)-2-bromo-3,4-difluorophenol
CID 84811709
[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid
CID 75485830
2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
CID 84782008
2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 134818936
2-(4-amino-2-fluorophenyl)-2-methylpropanenitrile
CID 67545496
2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile
CID 84813865

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile (CID 84810763) is 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile is CC(C)(C#N)c1cc(F)c(F)c(Br)c1O.
What is the InChIKey of 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile?
The InChIKey is GWOSCGKLONWUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO/c1-10(2,4-14)5-3-6(12)8(13)7(11)9(5)15/h3,15H,1-2H3.
What are the key properties of 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile?
2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile has a molecular weight of 276.08 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84810763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).