2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile

C11H9BrF3NO2 — CID 171860892

IUPAC2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C(O)C(O)CBr
InChIInChI=1S/C11H9BrF3NO2/c12-4-9(17)10(18)8-3-7(11(13,14)15)2-1-6(8)5-16/h1-3,9-10,17-18H,4H2
InChIKeyJDVDRNJASRWELA-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.37
Rot. Bonds3

About 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile

2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile (PubChem CID 171860892) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
PubChem CID171860892
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C(O)C(O)CBr
InChIInChI=1S/C11H9BrF3NO2/c12-4-9(17)10(18)8-3-7(11(13,14)15)2-1-6(8)5-16/h1-3,9-10,17-18H,4H2
InChIKeyJDVDRNJASRWELA-UHFFFAOYSA-N
XLogP2.37
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
CID 171860045
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958
2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171892072
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile (CID 171860892) is 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1C(O)C(O)CBr.
What is the InChIKey of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is JDVDRNJASRWELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-4-9(17)10(18)8-3-7(11(13,14)15)2-1-6(8)5-16/h1-3,9-10,17-18H,4H2.
What are the key properties of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile?
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 324.10 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171860892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).