ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate

C11H10ClF4NO3 — CID 134658629

IUPACethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)cnc(CCl)c1F
InChIInChI=1S/C11H10ClF4NO3/c1-2-19-9(18)3-6-8(20-11(14,15)16)5-17-7(4-12)10(6)13/h5H,2-4H2,1H3
InChIKeyFNEXPHPYEGHVOH-UHFFFAOYSA-N
MW315.65 g/mol
LogP2.96
Rot. Bonds5

About ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate

ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134658629) has the molecular formula C11H10ClF4NO3 and a molecular weight of 315.65 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134658629
Molecular FormulaC11H10ClF4NO3
Molecular Weight315.65 g/mol
Exact Mass315.03
IUPAC Nameethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)cnc(CCl)c1F
InChIInChI=1S/C11H10ClF4NO3/c1-2-19-9(18)3-6-8(20-11(14,15)16)5-17-7(4-12)10(6)13/h5H,2-4H2,1H3
InChIKeyFNEXPHPYEGHVOH-UHFFFAOYSA-N
XLogP2.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133104197
ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085646
ethyl 2-[3-(aminomethyl)-4-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085628
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134667724
ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676827
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134665355
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104193
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134658629) is ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1c(OC(F)(F)F)cnc(CCl)c1F.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is FNEXPHPYEGHVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF4NO3/c1-2-19-9(18)3-6-8(20-11(14,15)16)5-17-7(4-12)10(6)13/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 315.65 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134658629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).