5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile

C10H5BrF3NO2 — CID 171019624

IUPAC5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(=O)CBr)cc(O)c1C(F)(F)F
InChIInChI=1S/C10H5BrF3NO2/c11-3-8(17)5-1-6(4-15)9(7(16)2-5)10(12,13)14/h1-2,16H,3H2
InChIKeyQIOYQXQAVQZADH-UHFFFAOYSA-N
MW308.05 g/mol
LogP2.86
Rot. Bonds2

About 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile

5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile (PubChem CID 171019624) has the molecular formula C10H5BrF3NO2 and a molecular weight of 308.05 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
PubChem CID171019624
Molecular FormulaC10H5BrF3NO2
Molecular Weight308.05 g/mol
Exact Mass306.95
IUPAC Name5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(=O)CBr)cc(O)c1C(F)(F)F
InChIInChI=1S/C10H5BrF3NO2/c11-3-8(17)5-1-6(4-15)9(7(16)2-5)10(12,13)14/h1-2,16H,3H2
InChIKeyQIOYQXQAVQZADH-UHFFFAOYSA-N
XLogP2.86
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.05
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019982
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile (CID 171019624) is 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile is N#Cc1cc(C(=O)CBr)cc(O)c1C(F)(F)F.
What is the InChIKey of 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is QIOYQXQAVQZADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO2/c11-3-8(17)5-1-6(4-15)9(7(16)2-5)10(12,13)14/h1-2,16H,3H2.
What are the key properties of 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile?
5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 308.05 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).