1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate

C15H21Cl2FN2O3 — CID 70519225

IUPAC1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate
SMILESCCCCCCC(COc1nc(F)c(Cl)c(N)c1Cl)OC(C)=O
InChIInChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-10(23-9(2)21)8-22-15-12(17)13(19)11(16)14(18)20-15/h10H,3-8H2,1-2H3,(H2,19,20)
InChIKeyYZTNORNKZOHXCX-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.39
Rot. Bonds9

About 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate

1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate (PubChem CID 70519225) has the molecular formula C15H21Cl2FN2O3 and a molecular weight of 367.25 g/mol. Its IUPAC name is 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate.

Molecular Properties

Compound Name1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate
PubChem CID70519225
Molecular FormulaC15H21Cl2FN2O3
Molecular Weight367.25 g/mol
Exact Mass366.09
IUPAC Name1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate
SMILESCCCCCCC(COc1nc(F)c(Cl)c(N)c1Cl)OC(C)=O
InChIInChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-10(23-9(2)21)8-22-15-12(17)13(19)11(16)14(18)20-15/h10H,3-8H2,1-2H3,(H2,19,20)
InChIKeyYZTNORNKZOHXCX-UHFFFAOYSA-N
XLogP4.39
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
[(3S)-nonan-3-yl] acetate
CID 76967958
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(5R)-1-chlorononan-5-yl] acetate
CID 129368430
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
1,1,1-trichlorotridecan-3-yl acetate
CID 101179539
1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
CID 71438623
(3R)-3-acetyloxynonanoic acid
CID 54016264
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate?
The IUPAC name of 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate (CID 70519225) is 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate.
What is the SMILES notation for 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate?
The canonical SMILES for 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate is CCCCCCC(COc1nc(F)c(Cl)c(N)c1Cl)OC(C)=O.
What is the InChIKey of 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate?
The InChIKey is YZTNORNKZOHXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-10(23-9(2)21)8-22-15-12(17)13(19)11(16)14(18)20-15/h10H,3-8H2,1-2H3,(H2,19,20).
What are the key properties of 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate?
1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate has a molecular weight of 367.25 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate is sourced from PubChem (CID 70519225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).