(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

C14H6Cl2F6N2O3 — CID 91747685

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESNc1c(Cl)c(F)nc(OCC(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1Cl
InChIInChI=1S/C14H6Cl2F6N2O3/c15-5-12(23)6(16)14(24-13(5)22)27-2-4(25)26-1-3-7(17)9(19)11(21)10(20)8(3)18/h1-2H2,(H2,23,24)
InChIKeyDFEVWDQRLPYBIG-UHFFFAOYSA-N
MW435.11 g/mol
LogP3.93
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (PubChem CID 91747685) has the molecular formula C14H6Cl2F6N2O3 and a molecular weight of 435.11 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
PubChem CID91747685
Molecular FormulaC14H6Cl2F6N2O3
Molecular Weight435.11 g/mol
Exact Mass433.97
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESNc1c(Cl)c(F)nc(OCC(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1Cl
InChIInChI=1S/C14H6Cl2F6N2O3/c15-5-12(23)6(16)14(24-13(5)22)27-2-4(25)26-1-3-7(17)9(19)11(21)10(20)8(3)18/h1-2H2,(H2,23,24)
InChIKeyDFEVWDQRLPYBIG-UHFFFAOYSA-N
XLogP3.93
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.11
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (CID 91747685) is (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is Nc1c(Cl)c(F)nc(OCC(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The InChIKey is DFEVWDQRLPYBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F6N2O3/c15-5-12(23)6(16)14(24-13(5)22)27-2-4(25)26-1-3-7(17)9(19)11(21)10(20)8(3)18/h1-2H2,(H2,23,24).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate has a molecular weight of 435.11 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 91747685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).