ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate

C11H12ClF2NO3 — CID 133101951

IUPACethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(O)c1CCl
InChIInChI=1S/C11H12ClF2NO3/c1-2-18-8(16)3-6-5-15-9(11(13)14)10(17)7(6)4-12/h5,11,17H,2-4H2,1H3
InChIKeyHSFOONHJTXWPEY-UHFFFAOYSA-N
MW279.67 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate

ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate (PubChem CID 133101951) has the molecular formula C11H12ClF2NO3 and a molecular weight of 279.67 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
PubChem CID133101951
Molecular FormulaC11H12ClF2NO3
Molecular Weight279.67 g/mol
Exact Mass279.05
IUPAC Nameethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(O)c1CCl
InChIInChI=1S/C11H12ClF2NO3/c1-2-18-8(16)3-6-5-15-9(11(13)14)10(17)7(6)4-12/h5,11,17H,2-4H2,1H3
InChIKeyHSFOONHJTXWPEY-UHFFFAOYSA-N
XLogP2.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102379
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227
ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 133100430
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
ethyl 2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106920
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetate
CID 133101946
ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134686476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate (CID 133101951) is ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(C(F)F)c(O)c1CCl.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate?
The InChIKey is HSFOONHJTXWPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO3/c1-2-18-8(16)3-6-5-15-9(11(13)14)10(17)7(6)4-12/h5,11,17H,2-4H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate?
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate has a molecular weight of 279.67 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate is sourced from PubChem (CID 133101951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).