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

C10H7ClF5NO3 — CID 134682597

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

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

methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134682597) has the molecular formula C10H7ClF5NO3 and a molecular weight of 319.61 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134682597
Molecular FormulaC10H7ClF5NO3
Molecular Weight319.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(CCl)c(C(F)F)n1
InChIInChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-6(20-10(14,15)16)4(3-11)7(17-5)8(12)13/h2,8H,3H2,1H3
InChIKeyYMMMHGKKAUBZBT-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 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668204
methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665177
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
methyl 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660430
methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134661616
methyl 5-bromo-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 130108323
methyl 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087279
3-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134663465
methyl 5-(fluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669852
methyl 2-[6-(difluoromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681738
methyl 2-[2-(difluoromethyl)-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681746

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate (CID 134682597) is methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1cc(OC(F)(F)F)c(CCl)c(C(F)F)n1.
What is the InChIKey of methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is YMMMHGKKAUBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO3/c1-19-9(18)5-2-6(20-10(14,15)16)4(3-11)7(17-5)8(12)13/h2,8H,3H2,1H3.
What are the key properties of methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(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 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134682597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).