2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile

C8H5BrFNO — CID 43436616

IUPAC2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H5BrFNO/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3,8,12H
InChIKeyHEOKIAJTWJGPOW-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.15
Rot. Bonds1

About 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile

2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile (PubChem CID 43436616) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile
PubChem CID43436616
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H5BrFNO/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3,8,12H
InChIKeyHEOKIAJTWJGPOW-UHFFFAOYSA-N
XLogP2.15
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile (CID 43436616) is 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile is N#CC(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile?
The InChIKey is HEOKIAJTWJGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3,8,12H.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile?
2-(3-bromo-4-fluorophenyl)-2-hydroxyacetonitrile has a molecular weight of 230.04 g/mol, XLogP of 2.15, 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-fluorophenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 43436616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).