methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate

C11H8ClF6NO3 — CID 134673172

IUPACmethyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(OC(F)(F)F)c(CCl)c1C(F)(F)F
InChIInChI=1S/C11H8ClF6NO3/c1-21-7(20)2-5-4-19-9(22-11(16,17)18)6(3-12)8(5)10(13,14)15/h4H,2-3H2,1H3
InChIKeyJRQMBJVBHAWCHU-UHFFFAOYSA-N
MW351.63 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate

methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 134673172) has the molecular formula C11H8ClF6NO3 and a molecular weight of 351.63 g/mol. Its IUPAC name is methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID134673172
Molecular FormulaC11H8ClF6NO3
Molecular Weight351.63 g/mol
Exact Mass351.01
IUPAC Namemethyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(OC(F)(F)F)c(CCl)c1C(F)(F)F
InChIInChI=1S/C11H8ClF6NO3/c1-21-7(20)2-5-4-19-9(22-11(16,17)18)6(3-12)8(5)10(13,14)15/h4H,2-3H2,1H3
InChIKeyJRQMBJVBHAWCHU-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-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134668053
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
[5-(chloromethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]methanol
CID 134671793
methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133087735
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
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
methyl 2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658983
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211
4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134682429
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate (CID 134673172) is methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1cnc(OC(F)(F)F)c(CCl)c1C(F)(F)F.
What is the InChIKey of methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is JRQMBJVBHAWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF6NO3/c1-21-7(20)2-5-4-19-9(22-11(16,17)18)6(3-12)8(5)10(13,14)15/h4H,2-3H2,1H3.
What are the key properties of methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-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-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134673172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).