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

C12H11ClF5NO3 — CID 134663450

IUPACethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CCl)cc(OC(F)(F)F)nc1C(F)F
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-9(20)4-7-6(5-13)3-8(22-12(16,17)18)19-10(7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyUGIBKIXIDMNCBR-UHFFFAOYSA-N
MW347.67 g/mol
LogP3.76
Rot. Bonds6

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

ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134663450) has the molecular formula C12H11ClF5NO3 and a molecular weight of 347.67 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134663450
Molecular FormulaC12H11ClF5NO3
Molecular Weight347.67 g/mol
Exact Mass347.03
IUPAC Nameethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CCl)cc(OC(F)(F)F)nc1C(F)F
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-9(20)4-7-6(5-13)3-8(22-12(16,17)18)19-10(7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyUGIBKIXIDMNCBR-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665483
3-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134663465
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134673151
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[2-chloro-5-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674403
ethyl 2-[3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063
ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677110
ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134663450) is ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(CCl)cc(OC(F)(F)F)nc1C(F)F.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is UGIBKIXIDMNCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF5NO3/c1-2-21-9(20)4-7-6(5-13)3-8(22-12(16,17)18)19-10(7)11(14)15/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-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-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134663450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).