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

C8H4BrF6NO2 — CID 134680867

IUPAC4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H4BrF6NO2/c9-1-3-4(7(10,11)12)2-16-6(17)5(3)18-8(13,14)15/h2H,1H2,(H,16,17)
InChIKeyMTVBBSVAXKLEKC-UHFFFAOYSA-N
MW340.02 g/mol
LogP3.19
Rot. Bonds2

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

4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 134680867) has the molecular formula C8H4BrF6NO2 and a molecular weight of 340.02 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID134680867
Molecular FormulaC8H4BrF6NO2
Molecular Weight340.02 g/mol
Exact Mass338.93
IUPAC Name4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H4BrF6NO2/c9-1-3-4(7(10,11)12)2-16-6(17)5(3)18-8(13,14)15/h2H,1H2,(H,16,17)
InChIKeyMTVBBSVAXKLEKC-UHFFFAOYSA-N
XLogP3.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 53.19
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)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111918
2-[2-oxo-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
CID 134663224
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112433
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315
5-amino-4-(aminomethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 133086208
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)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134662109
4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134676871
3,5-dibromo-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 130093616
4-(bromomethyl)-2-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134665360
methyl 2-[5-(fluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134663170

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one (CID 134680867) is 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(C(F)(F)F)c(CBr)c1OC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is MTVBBSVAXKLEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF6NO2/c9-1-3-4(7(10,11)12)2-16-6(17)5(3)18-8(13,14)15/h2H,1H2,(H,16,17).
What are the key properties of 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 340.02 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 134680867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).