ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate

C11H11ClF3NO4 — CID 134660731

IUPACethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)c(CCl)cc1O
InChIInChI=1S/C11H11ClF3NO4/c1-2-19-9(18)4-7-8(17)3-6(5-12)10(16-7)20-11(13,14)15/h3,17H,2,4-5H2,1H3
InChIKeyUFLMBTOSEXXZGS-UHFFFAOYSA-N
MW313.66 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134660731) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134660731
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Nameethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)c(CCl)cc1O
InChIInChI=1S/C11H11ClF3NO4/c1-2-19-9(18)4-7-8(17)3-6(5-12)10(16-7)20-11(13,14)15/h3,17H,2,4-5H2,1H3
InChIKeyUFLMBTOSEXXZGS-UHFFFAOYSA-N
XLogP2.53
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-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-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676827
ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682168
5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681159
ethyl 2-[5-(difluoromethyl)-3-hydroxy-6-methoxy-2-pyridinyl]acetate
CID 133103507
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[3-hydroxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134666262
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663450
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134665355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134660731) is ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(OC(F)(F)F)c(CCl)cc1O.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is UFLMBTOSEXXZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-2-19-9(18)4-7-8(17)3-6(5-12)10(16-7)20-11(13,14)15/h3,17H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 313.66 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134660731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).