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

C8H5BrFNO — CID 43436577

IUPAC2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFNO/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3,8,12H
InChIKeyKIHZCXGBIKZKML-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.15
Rot. Bonds1

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

2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile (PubChem CID 43436577) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile
PubChem CID43436577
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFNO/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3,8,12H
InChIKeyKIHZCXGBIKZKML-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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Related Compounds

Mandelonitrile
CID 10758
4-Bromobenzyl alcohol
CID 70119
(S)-Mandelonitrile
CID 439767
Mandelonitrile, (+)-
CID 9548674
p-Bromobenzhydryl alcohol
CID 98221
1-(4-Bromophenyl)ethanol
CID 95352
(4-Bromophenyl)(cyclopropyl)methanol
CID 123566
1-(3-Bromophenyl)-2,2,2-trifluoroethan-1-ol
CID 23423062
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
CID 11219024

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile (CID 43436577) is 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile is N#CC(O)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile?
The InChIKey is KIHZCXGBIKZKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3,8,12H.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile?
2-(4-bromo-2-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-(4-bromo-2-fluorophenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 43436577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).