ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate

C11H11Cl2F2NO3 — CID 139349804

IUPACethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H11Cl2F2NO3/c1-3-19-9(17)11(14,15)10(2,18)6-4-7(12)16-8(13)5-6/h4-5,18H,3H2,1-2H3
InChIKeyYZQUTAUUNGPVLJ-UHFFFAOYSA-N
MW314.12 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate

ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate (PubChem CID 139349804) has the molecular formula C11H11Cl2F2NO3 and a molecular weight of 314.12 g/mol. Its IUPAC name is ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate
PubChem CID139349804
Molecular FormulaC11H11Cl2F2NO3
Molecular Weight314.12 g/mol
Exact Mass313.01
IUPAC Nameethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H11Cl2F2NO3/c1-3-19-9(17)11(14,15)10(2,18)6-4-7(12)16-8(13)5-6/h4-5,18H,3H2,1-2H3
InChIKeyYZQUTAUUNGPVLJ-UHFFFAOYSA-N
XLogP2.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate (CID 139349804) is ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate is CCOC(=O)C(F)(F)C(C)(O)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate?
The InChIKey is YZQUTAUUNGPVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F2NO3/c1-3-19-9(17)11(14,15)10(2,18)6-4-7(12)16-8(13)5-6/h4-5,18H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate?
ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate has a molecular weight of 314.12 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichloro-4-pyridinyl)-2,2-difluoro-3-hydroxybutanoate is sourced from PubChem (CID 139349804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).