methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate

C11H8ClF6NO3 — CID 134668053

IUPACmethyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)(F)F)cnc(OC(F)(F)F)c1CCl
InChIInChI=1S/C11H8ClF6NO3/c1-21-8(20)2-5-6(3-12)9(22-11(16,17)18)19-4-7(5)10(13,14)15/h4H,2-3H2,1H3
InChIKeyJJNHZAMIQHIBIV-UHFFFAOYSA-N
MW351.63 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate

methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 134668053) has the molecular formula C11H8ClF6NO3 and a molecular weight of 351.63 g/mol. Its IUPAC name is methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID134668053
Molecular FormulaC11H8ClF6NO3
Molecular Weight351.63 g/mol
Exact Mass351.01
IUPAC Namemethyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)(F)F)cnc(OC(F)(F)F)c1CCl
InChIInChI=1S/C11H8ClF6NO3/c1-21-8(20)2-5-6(3-12)9(22-11(16,17)18)19-4-7(5)10(13,14)15/h4H,2-3H2,1H3
InChIKeyJJNHZAMIQHIBIV-UHFFFAOYSA-N
XLogP3.45
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 53.45
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 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172
methyl 2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658983
4-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 134672889
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680024
methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506
methyl 2-[2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668336
methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134669964
methyl 2-[3-amino-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate (CID 134668053) is methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate is COC(=O)Cc1c(C(F)(F)F)cnc(OC(F)(F)F)c1CCl.
What is the InChIKey of methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is JJNHZAMIQHIBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF6NO3/c1-21-8(20)2-5-6(3-12)9(22-11(16,17)18)19-4-7(5)10(13,14)15/h4H,2-3H2,1H3.
What are the key properties of methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 351.63 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134668053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).