methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate

C10H7ClF5NO3 — CID 134665177

IUPACmethyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CCl)c(C(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-4(3-11)6(7(12)13)8(17-5)20-10(14,15)16/h2,7H,3H2,1H3
InChIKeyZOUDFKKGOXMHSC-UHFFFAOYSA-N
MW319.61 g/mol
LogP3.44
Rot. Bonds4

About methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate

methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134665177) has the molecular formula C10H7ClF5NO3 and a molecular weight of 319.61 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134665177
Molecular FormulaC10H7ClF5NO3
Molecular Weight319.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CCl)c(C(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-4(3-11)6(7(12)13)8(17-5)20-10(14,15)16/h2,7H,3H2,1H3
InChIKeyZOUDFKKGOXMHSC-UHFFFAOYSA-N
XLogP3.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.61
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660430
2-[4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134682629
methyl 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682597
4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118801555
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681784
methyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668130
methyl 3-(difluoromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134679196
methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668977
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676098
methyl 4-(chloromethyl)-3-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090590
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134665177) is methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1cc(CCl)c(C(F)F)c(OC(F)(F)F)n1.
What is the InChIKey of methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is ZOUDFKKGOXMHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-4(3-11)6(7(12)13)8(17-5)20-10(14,15)16/h2,7H,3H2,1H3.
What are the key properties of methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 319.61 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134665177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).