5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one

C9H9BrF3NO3 — CID 171860676

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CBr)cc1C(F)(F)F
InChIInChI=1S/C9H9BrF3NO3/c10-2-6(15)7(16)4-1-5(9(11,12)13)8(17)14-3-4/h1,3,6-7,15-16H,2H2,(H,14,17)
InChIKeyLFAXOZGDRCRDPE-UHFFFAOYSA-N
MW316.07 g/mol
LogP1.18
Rot. Bonds3

About 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one

5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 171860676) has the molecular formula C9H9BrF3NO3 and a molecular weight of 316.07 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID171860676
Molecular FormulaC9H9BrF3NO3
Molecular Weight316.07 g/mol
Exact Mass314.97
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CBr)cc1C(F)(F)F
InChIInChI=1S/C9H9BrF3NO3/c10-2-6(15)7(16)4-1-5(9(11,12)13)8(17)14-3-4/h1,3,6-7,15-16H,2H2,(H,14,17)
InChIKeyLFAXOZGDRCRDPE-UHFFFAOYSA-N
XLogP1.18
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one (CID 171860676) is 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(C(O)C(O)CBr)cc1C(F)(F)F.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is LFAXOZGDRCRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3/c10-2-6(15)7(16)4-1-5(9(11,12)13)8(17)14-3-4/h1,3,6-7,15-16H,2H2,(H,14,17).
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 316.07 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 171860676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).