1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one

C9H9BrF3NO2 — CID 112560293

IUPAC1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CC(O)CBr
InChIInChI=1S/C9H9BrF3NO2/c10-3-7(15)5-14-4-6(9(11,12)13)1-2-8(14)16/h1-2,4,7,15H,3,5H2
InChIKeyQMYVNVXQHHLGDM-UHFFFAOYSA-N
MW300.07 g/mol
LogP1.62
Rot. Bonds3

About 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one

1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 112560293) has the molecular formula C9H9BrF3NO2 and a molecular weight of 300.07 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID112560293
Molecular FormulaC9H9BrF3NO2
Molecular Weight300.07 g/mol
Exact Mass298.98
IUPAC Name1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CC(O)CBr
InChIInChI=1S/C9H9BrF3NO2/c10-3-7(15)5-14-4-6(9(11,12)13)1-2-8(14)16/h1-2,4,7,15H,3,5H2
InChIKeyQMYVNVXQHHLGDM-UHFFFAOYSA-N
XLogP1.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 51.62
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-Ethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one
CID 89642070
5-ethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 89642071
5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 89642075
5-Methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one
CID 89642120
5-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 89642133
5-ethyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 90227877
5-tert-butyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 117836128
5-tert-butyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 117836137
5-Tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one
CID 117836139
Ethane;5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one
CID 144497122
ethane;5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 144497179
ethane;5-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridin-2-one
CID 144497195

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one (CID 112560293) is 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one is O=c1ccc(C(F)(F)F)cn1CC(O)CBr.
What is the InChIKey of 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is QMYVNVXQHHLGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2/c10-3-7(15)5-14-4-6(9(11,12)13)1-2-8(14)16/h1-2,4,7,15H,3,5H2.
What are the key properties of 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one?
1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 300.07 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 112560293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).