ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate

C12H11ClF5NO3 — CID 134659310

IUPACethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(OC(F)(F)F)c1CCl
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-10(20)4-7-6(5-13)9(22-12(16,17)18)3-8(19-7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyYPBZNQDYXDHRER-UHFFFAOYSA-N
MW347.67 g/mol
LogP3.76
Rot. Bonds6

About ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134659310) has the molecular formula C12H11ClF5NO3 and a molecular weight of 347.67 g/mol. Its IUPAC name is ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134659310
Molecular FormulaC12H11ClF5NO3
Molecular Weight347.67 g/mol
Exact Mass347.03
IUPAC Nameethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(OC(F)(F)F)c1CCl
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-10(20)4-7-6(5-13)9(22-12(16,17)18)3-8(19-7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyYPBZNQDYXDHRER-UHFFFAOYSA-N
XLogP3.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 53.76
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

ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134685817
ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677365
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134661435
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 133100264
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668999
methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668204
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664307
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134673525
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134673140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134659310) is ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)cc(OC(F)(F)F)c1CCl.
What is the InChIKey of ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is YPBZNQDYXDHRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF5NO3/c1-2-21-10(20)4-7-6(5-13)9(22-12(16,17)18)3-8(19-7)11(14)15/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 347.67 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134659310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).