4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde

C8H5BrF3NO3 — CID 130112433

IUPAC4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(=O)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H5BrF3NO3/c9-1-5-4(3-14)2-13-7(15)6(5)16-8(10,11)12/h2-3H,1H2,(H,13,15)
InChIKeyKIFSIYYCWQHZES-UHFFFAOYSA-N
MW300.03 g/mol
LogP1.98
Rot. Bonds3

About 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde

4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (PubChem CID 130112433) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
PubChem CID130112433
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Name4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(=O)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H5BrF3NO3/c9-1-5-4(3-14)2-13-7(15)6(5)16-8(10,11)12/h2-3H,1H2,(H,13,15)
InChIKeyKIFSIYYCWQHZES-UHFFFAOYSA-N
XLogP1.98
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.03
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315
5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 130084848
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
5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134672122
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
3,5-dibromo-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 130093616

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (CID 130112433) is 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is O=Cc1c[nH]c(=O)c(OC(F)(F)F)c1CBr.
What is the InChIKey of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The InChIKey is KIFSIYYCWQHZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c9-1-5-4(3-14)2-13-7(15)6(5)16-8(10,11)12/h2-3H,1H2,(H,13,15).
What are the key properties of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde has a molecular weight of 300.03 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 130112433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).