4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one

C8H7BrF3NO2 — CID 130111918

IUPAC4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H7BrF3NO2/c1-4-3-13-7(14)6(5(4)2-9)15-8(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeySRBDCCULWNVSEY-UHFFFAOYSA-N
MW286.05 g/mol
LogP2.48
Rot. Bonds2

About 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one

4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one (PubChem CID 130111918) has the molecular formula C8H7BrF3NO2 and a molecular weight of 286.05 g/mol. Its IUPAC name is 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
PubChem CID130111918
Molecular FormulaC8H7BrF3NO2
Molecular Weight286.05 g/mol
Exact Mass284.96
IUPAC Name4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H7BrF3NO2/c1-4-3-13-7(14)6(5(4)2-9)15-8(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeySRBDCCULWNVSEY-UHFFFAOYSA-N
XLogP2.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 134680867
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112433
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315
3-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111899
5-methyl-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-sulfonyl chloride
CID 131305685
ethyl 5-methyl-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylate
CID 134665731
5-amino-4-(aminomethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 133086208
5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 134666729
5-methyl-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-sulfonyl chloride
CID 131305690
2-[2-oxo-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
CID 134663224
4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134662109
4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134676871

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one?
The IUPAC name of 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one (CID 130111918) is 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one.
What is the SMILES notation for 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one?
The canonical SMILES for 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one is Cc1c[nH]c(=O)c(OC(F)(F)F)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one?
The InChIKey is SRBDCCULWNVSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2/c1-4-3-13-7(14)6(5(4)2-9)15-8(10,11)12/h3H,2H2,1H3,(H,13,14).
What are the key properties of 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one?
4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one has a molecular weight of 286.05 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 130111918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).