ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate

C9H13F2N3O3 — CID 165487903

IUPACethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate
SMILESCCOC(=O)C(F)(F)Cn1cc(CCO)nn1
InChIInChI=1S/C9H13F2N3O3/c1-2-17-8(16)9(10,11)6-14-5-7(3-4-15)12-13-14/h5,15H,2-4,6H2,1H3
InChIKeyLPLMZFFHXVGQMP-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.01
Rot. Bonds6

About ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate

ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate (PubChem CID 165487903) has the molecular formula C9H13F2N3O3 and a molecular weight of 249.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate
PubChem CID165487903
Molecular FormulaC9H13F2N3O3
Molecular Weight249.22 g/mol
Exact Mass249.09
IUPAC Nameethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate
SMILESCCOC(=O)C(F)(F)Cn1cc(CCO)nn1
InChIInChI=1S/C9H13F2N3O3/c1-2-17-8(16)9(10,11)6-14-5-7(3-4-15)12-13-14/h5,15H,2-4,6H2,1H3
InChIKeyLPLMZFFHXVGQMP-UHFFFAOYSA-N
XLogP0.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate
CID 165487923
[4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 162746148
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
2-[1-(2-ethylbutyl)triazol-4-yl]ethanol
CID 82929775
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanol
CID 112591367
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-propylacetamide
CID 62399435
N-ethyl-3-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62399822
3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol
CID 116790421
1-[4-(2-aminoethyl)triazol-1-yl]-2-methylbutan-2-ol
CID 114496907
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
CID 53488016
2-[2-(1-ethyltriazol-4-yl)ethoxy]ethanol
CID 155740435

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate (CID 165487903) is ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate is CCOC(=O)C(F)(F)Cn1cc(CCO)nn1.
What is the InChIKey of ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate?
The InChIKey is LPLMZFFHXVGQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O3/c1-2-17-8(16)9(10,11)6-14-5-7(3-4-15)12-13-14/h5,15H,2-4,6H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate?
ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate has a molecular weight of 249.22 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate is sourced from PubChem (CID 165487903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).