ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate

C10H9ClF3NO4 — CID 134680721

IUPACethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(O)c(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-2-18-9(17)7-8(19-10(12,13)14)5(3-11)6(16)4-15-7/h4,16H,2-3H2,1H3
InChIKeyATOVNVOFNWCOAW-UHFFFAOYSA-N
MW299.63 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134680721) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134680721
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Nameethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(O)c(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-2-18-9(17)7-8(19-10(12,13)14)5(3-11)6(16)4-15-7/h4,16H,2-3H2,1H3
InChIKeyATOVNVOFNWCOAW-UHFFFAOYSA-N
XLogP2.60
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335
ethyl 3-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665521
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471
ethyl 3-hydroxy-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666742
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 4-amino-3-(fluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087391
ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679962
ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661070
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate (CID 134680721) is ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1ncc(O)c(CCl)c1OC(F)(F)F.
What is the InChIKey of ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is ATOVNVOFNWCOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-2-18-9(17)7-8(19-10(12,13)14)5(3-11)6(16)4-15-7/h4,16H,2-3H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 299.63 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134680721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).