methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate

C10H7ClF5NO3 — CID 134668204

IUPACmethyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cc(OC(F)(F)F)c1CCl
InChIInChI=1S/C10H7ClF5NO3/c1-19-9(18)7-4(3-11)6(20-10(14,15)16)2-5(17-7)8(12)13/h2,8H,3H2,1H3
InChIKeyBVTRUJRWTFHGRW-UHFFFAOYSA-N
MW319.61 g/mol
LogP3.44
Rot. Bonds4

About methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate

methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134668204) has the molecular formula C10H7ClF5NO3 and a molecular weight of 319.61 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134668204
Molecular FormulaC10H7ClF5NO3
Molecular Weight319.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cc(OC(F)(F)F)c1CCl
InChIInChI=1S/C10H7ClF5NO3/c1-19-9(18)7-4(3-11)6(20-10(14,15)16)2-5(17-7)8(12)13/h2,8H,3H2,1H3
InChIKeyBVTRUJRWTFHGRW-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-chloro-3-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 130075735
methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682597
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
methyl 6-amino-3-(aminomethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 133085924
2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670201
methyl 6-(difluoromethyl)-3-iodo-4-methoxypyridine-2-carboxylate
CID 133102179
methyl 3-(difluoromethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677228
ethyl 3-(chloromethyl)-6-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133103828
methyl 3-amino-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134684128
methyl 4-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133084570
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134661435

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate (CID 134668204) is methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1nc(C(F)F)cc(OC(F)(F)F)c1CCl.
What is the InChIKey of methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is BVTRUJRWTFHGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO3/c1-19-9(18)7-4(3-11)6(20-10(14,15)16)2-5(17-7)8(12)13/h2,8H,3H2,1H3.
What are the key properties of methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 3-(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 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134668204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).