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

C10H5BrF3NO2 — CID 171019982

IUPAC2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(O)cc(C(F)(F)F)c1C(=O)CBr
InChIInChI=1S/C10H5BrF3NO2/c11-3-8(17)9-5(4-15)1-6(16)2-7(9)10(12,13)14/h1-2,16H,3H2
InChIKeyVZNDNHDZPFDFSK-UHFFFAOYSA-N
MW308.05 g/mol
LogP2.86
Rot. Bonds2

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

2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile (PubChem CID 171019982) has the molecular formula C10H5BrF3NO2 and a molecular weight of 308.05 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
PubChem CID171019982
Molecular FormulaC10H5BrF3NO2
Molecular Weight308.05 g/mol
Exact Mass306.95
IUPAC Name2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(O)cc(C(F)(F)F)c1C(=O)CBr
InChIInChI=1S/C10H5BrF3NO2/c11-3-8(17)9-5(4-15)1-6(16)2-7(9)10(12,13)14/h1-2,16H,3H2
InChIKeyVZNDNHDZPFDFSK-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

2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
CID 171013351
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019624
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
4-chloro-2-cyano-6-(trifluoromethyl)benzoic acid
CID 118828419
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile (CID 171019982) is 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile is N#Cc1cc(O)cc(C(F)(F)F)c1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is VZNDNHDZPFDFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO2/c11-3-8(17)9-5(4-15)1-6(16)2-7(9)10(12,13)14/h1-2,16H,3H2.
What are the key properties of 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile?
2-(2-bromoacetyl)-5-hydroxy-3-(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 2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).