methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate

C10H7ClF5NO3 — CID 134668977

IUPACmethyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(CCl)nc1OC(F)(F)F
InChIInChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-4(7(12)13)6(3-11)17-8(5)20-10(14,15)16/h2,7H,3H2,1H3
InChIKeyREDZKSIIAGJJJZ-UHFFFAOYSA-N
MW319.61 g/mol
LogP3.44
Rot. Bonds4

About methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate

methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134668977) has the molecular formula C10H7ClF5NO3 and a molecular weight of 319.61 g/mol. Its IUPAC name is methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134668977
Molecular FormulaC10H7ClF5NO3
Molecular Weight319.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(CCl)nc1OC(F)(F)F
InChIInChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-4(7(12)13)6(3-11)17-8(5)20-10(14,15)16/h2,7H,3H2,1H3
InChIKeyREDZKSIIAGJJJZ-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 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681784
methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133107008
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
6-(aminomethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 118808665
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 5-iodo-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660175
methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665177
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate
CID 134662437
methyl 5-(aminomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683021

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 134668977) is methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(CCl)nc1OC(F)(F)F.
What is the InChIKey of methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is REDZKSIIAGJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-4(7(12)13)6(3-11)17-8(5)20-10(14,15)16/h2,7H,3H2,1H3.
What are the key properties of methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-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 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134668977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).