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

C8H5BrF5NO2 — CID 134666315

IUPAC4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)F)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF5NO2/c9-1-3-4(6(10)11)2-15-7(16)5(3)17-8(12,13)14/h2,6H,1H2,(H,15,16)
InChIKeyFVOGHIPFQMTMFV-UHFFFAOYSA-N
MW322.03 g/mol
LogP3.11
Rot. Bonds3

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

4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one (PubChem CID 134666315) has the molecular formula C8H5BrF5NO2 and a molecular weight of 322.03 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
PubChem CID134666315
Molecular FormulaC8H5BrF5NO2
Molecular Weight322.03 g/mol
Exact Mass320.94
IUPAC Name4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)F)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF5NO2/c9-1-3-4(6(10)11)2-15-7(16)5(3)17-8(12,13)14/h2,6H,1H2,(H,15,16)
InChIKeyFVOGHIPFQMTMFV-UHFFFAOYSA-N
XLogP3.11
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.03
LogP ≤ 53.11
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)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111918
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112433
4-amino-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 118817785
4-(bromomethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-2-one
CID 130082661
5-amino-4-(aminomethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 133086208
5-(difluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134667310
5-(bromomethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134680416
3-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111899
5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 134666729
4-(bromomethyl)-5-(difluoromethyl)-2-methoxy-3-(trifluoromethoxy)pyridine
CID 134675551
2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile
CID 133102304

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one?
The IUPAC name of 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one (CID 134666315) is 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one.
What is the SMILES notation for 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one?
The canonical SMILES for 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one is O=c1[nH]cc(C(F)F)c(CBr)c1OC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one?
The InChIKey is FVOGHIPFQMTMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF5NO2/c9-1-3-4(6(10)11)2-15-7(16)5(3)17-8(12,13)14/h2,6H,1H2,(H,15,16).
What are the key properties of 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one?
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one has a molecular weight of 322.03 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 134666315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).