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

C14H10BrCl2FN2O3 — CID 167082577

IUPAC(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESNc1c(Cl)c(F)nc(OCC(=O)OCc2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H10BrCl2FN2O3/c15-8-3-1-2-7(4-8)5-22-9(21)6-23-14-11(17)12(19)10(16)13(18)20-14/h1-4H,5-6H2,(H2,19,20)
InChIKeyNJJFARUIUCZHKU-UHFFFAOYSA-N
MW424.05 g/mol
LogP3.99
Rot. Bonds5

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

(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (PubChem CID 167082577) has the molecular formula C14H10BrCl2FN2O3 and a molecular weight of 424.05 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
PubChem CID167082577
Molecular FormulaC14H10BrCl2FN2O3
Molecular Weight424.05 g/mol
Exact Mass421.92
IUPAC Name(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESNc1c(Cl)c(F)nc(OCC(=O)OCc2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H10BrCl2FN2O3/c15-8-3-1-2-7(4-8)5-22-9(21)6-23-14-11(17)12(19)10(16)13(18)20-14/h1-4H,5-6H2,(H2,19,20)
InChIKeyNJJFARUIUCZHKU-UHFFFAOYSA-N
XLogP3.99
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.05
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(3-methylphenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082625
propyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082569
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 169440678
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
(3-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273924
methyl 5-amino-6-[(3-bromophenyl)methoxy]pyridine-2-carboxylate
CID 114409176
2-amino-5-[(3-bromophenyl)methoxy]-4-fluorobenzamide
CID 82831786
benzyl 4-(3-bromophenyl)-3-oxobutanoate
CID 11566421
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The IUPAC name of (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (CID 167082577) is (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The canonical SMILES for (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is Nc1c(Cl)c(F)nc(OCC(=O)OCc2cccc(Br)c2)c1Cl.
What is the InChIKey of (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The InChIKey is NJJFARUIUCZHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2FN2O3/c15-8-3-1-2-7(4-8)5-22-9(21)6-23-14-11(17)12(19)10(16)13(18)20-14/h1-4H,5-6H2,(H2,19,20).
What are the key properties of (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate has a molecular weight of 424.05 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 167082577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).