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

C12H11ClF5NO3 — CID 134671836

IUPACethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)cc(C(F)F)nc1CCl
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-10(20)3-6-8(5-13)19-7(11(14)15)4-9(6)22-12(16,17)18/h4,11H,2-3,5H2,1H3
InChIKeyAVLWJCBCEVHKFK-UHFFFAOYSA-N
MW347.67 g/mol
LogP3.76
Rot. Bonds6

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

ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134671836) has the molecular formula C12H11ClF5NO3 and a molecular weight of 347.67 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134671836
Molecular FormulaC12H11ClF5NO3
Molecular Weight347.67 g/mol
Exact Mass347.03
IUPAC Nameethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)cc(C(F)F)nc1CCl
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-10(20)3-6-8(5-13)19-7(11(14)15)4-9(6)22-12(16,17)18/h4,11H,2-3,5H2,1H3
InChIKeyAVLWJCBCEVHKFK-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-[2-(chloromethyl)-6-(difluoromethyl)-4-(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-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677365
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134658629
ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134685817
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663450
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134661435
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664307
ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676827
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 133100264
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134671836) is ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(OC(F)(F)F)cc(C(F)F)nc1CCl.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is AVLWJCBCEVHKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF5NO3/c1-2-21-10(20)3-6-8(5-13)19-7(11(14)15)4-9(6)22-12(16,17)18/h4,11H,2-3,5H2,1H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(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-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134671836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).