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

C10H11Cl2FN2O3 — CID 169440678

IUPAC1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILES[2H]C([2H])([2H])C([2H])(OC(=O)COc1nc(F)c(Cl)c(N)c1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C10H11Cl2FN2O3/c1-4(2)18-5(16)3-17-10-7(12)8(14)6(11)9(13)15-10/h4H,3H2,1-2H3,(H2,14,15)/i1D3,2D3,4D
InChIKeyGAJOTJVVTDVNQA-UAVYNJCWSA-N
MW304.16 g/mol
LogP2.44
Rot. Bonds6

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

1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (PubChem CID 169440678) has the molecular formula C10H11Cl2FN2O3 and a molecular weight of 304.16 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
PubChem CID169440678
Molecular FormulaC10H11Cl2FN2O3
Molecular Weight304.16 g/mol
Exact Mass303.06
IUPAC Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILES[2H]C([2H])([2H])C([2H])(OC(=O)COc1nc(F)c(Cl)c(N)c1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C10H11Cl2FN2O3/c1-4(2)18-5(16)3-17-10-7(12)8(14)6(11)9(13)15-10/h4H,3H2,1-2H3,(H2,14,15)/i1D3,2D3,4D
InChIKeyGAJOTJVVTDVNQA-UAVYNJCWSA-N
XLogP2.44
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082543
propyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082569
3,5-dichloro-2-fluoro-6-(2-methylpropoxy)pyridin-4-amine
CID 166995843
(3-methylphenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082625
(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082661
2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane
CID 175388291
(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082577
S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082555
(3R)-3-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]butanoic acid
CID 171060276
6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 73425585
S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082673
2,2-difluoroethyl (2R)-2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate
CID 164930241

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The IUPAC name of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (CID 169440678) is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The canonical SMILES for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is [2H]C([2H])([2H])C([2H])(OC(=O)COc1nc(F)c(Cl)c(N)c1Cl)C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The InChIKey is GAJOTJVVTDVNQA-UAVYNJCWSA-N. The full InChI is InChI=1S/C10H11Cl2FN2O3/c1-4(2)18-5(16)3-17-10-7(12)8(14)6(11)9(13)15-10/h4H,3H2,1-2H3,(H2,14,15)/i1D3,2D3,4D.
What are the key properties of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate has a molecular weight of 304.16 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 169440678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).