2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde

C8H5ClF3NO3 — CID 130112501

IUPAC2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-2-5-7(16-8(10,11)12)4(3-14)1-6(15)13-5/h1,3H,2H2,(H,13,15)
InChIKeyRJDCMUNSTLYDQE-UHFFFAOYSA-N
MW255.58 g/mol
LogP1.82
Rot. Bonds3

About 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde

2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde (PubChem CID 130112501) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
PubChem CID130112501
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-2-5-7(16-8(10,11)12)4(3-14)1-6(15)13-5/h1,3H,2H2,(H,13,15)
InChIKeyRJDCMUNSTLYDQE-UHFFFAOYSA-N
XLogP1.82
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 51.82
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

2-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 118809858
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 118826861
2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
CID 134678369
2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118849661
2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118832470
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501
6-(fluoromethyl)-4-methyl-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111993
4-(fluoromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde
CID 118811740
4-amino-6-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 118834977
4,6-dichloro-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130093802
methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134679042

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
The IUPAC name of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde (CID 130112501) is 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde is O=Cc1cc(=O)[nH]c(CCl)c1OC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
The InChIKey is RJDCMUNSTLYDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c9-2-5-7(16-8(10,11)12)4(3-14)1-6(15)13-5/h1,3H,2H2,(H,13,15).
What are the key properties of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde has a molecular weight of 255.58 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 130112501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).