3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one

C9H9BrF3NO2 — CID 162437542

IUPAC3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one
SMILESCc1ccn(CC(O)C(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H9BrF3NO2/c1-5-2-3-14(8(16)7(5)10)4-6(15)9(11,12)13/h2-3,6,15H,4H2,1H3
InChIKeyVQGPXFJVBABQSR-UHFFFAOYSA-N
MW300.07 g/mol
LogP1.84
Rot. Bonds2

About 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one

3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one (PubChem CID 162437542) has the molecular formula C9H9BrF3NO2 and a molecular weight of 300.07 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one
PubChem CID162437542
Molecular FormulaC9H9BrF3NO2
Molecular Weight300.07 g/mol
Exact Mass298.98
IUPAC Name3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one
SMILESCc1ccn(CC(O)C(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H9BrF3NO2/c1-5-2-3-14(8(16)7(5)10)4-6(15)9(11,12)13/h2-3,6,15H,4H2,1H3
InChIKeyVQGPXFJVBABQSR-UHFFFAOYSA-N
XLogP1.84
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one?
The IUPAC name of 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one (CID 162437542) is 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one?
The canonical SMILES for 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one is Cc1ccn(CC(O)C(F)(F)F)c(=O)c1Br.
What is the InChIKey of 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one?
The InChIKey is VQGPXFJVBABQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2/c1-5-2-3-14(8(16)7(5)10)4-6(15)9(11,12)13/h2-3,6,15H,4H2,1H3.
What are the key properties of 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one?
3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one has a molecular weight of 300.07 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyridin-2-one is sourced from PubChem (CID 162437542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).