2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid

C13H10BrF7N2O4 — CID 126048086

IUPAC2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)O
InChIInChI=1S/C13H10BrF7N2O4/c1-26-8-3-6(2-7(14)10(8)27-5-9(24)25)4-22-23-13(20,21)11(15,16)12(17,18)19/h2-4,23H,5H2,1H3,(H,24,25)/b22-4+
InChIKeyAYJAXWBYTLEZOF-LKNXVUQUSA-N
MW471.12 g/mol
LogP3.63
Rot. Bonds8

About 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126048086) has the molecular formula C13H10BrF7N2O4 and a molecular weight of 471.12 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
PubChem CID126048086
Molecular FormulaC13H10BrF7N2O4
Molecular Weight471.12 g/mol
Exact Mass469.97
IUPAC Name2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)O
InChIInChI=1S/C13H10BrF7N2O4/c1-26-8-3-6(2-7(14)10(8)27-5-9(24)25)4-22-23-13(20,21)11(15,16)12(17,18)19/h2-4,23H,5H2,1H3,(H,24,25)/b22-4+
InChIKeyAYJAXWBYTLEZOF-LKNXVUQUSA-N
XLogP3.63
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.12
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid
CID 126051909
methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
CID 126042313
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044821
2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 840658
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055605
2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 40553322
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126049679
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid (CID 126048086) is 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is AYJAXWBYTLEZOF-LKNXVUQUSA-N. The full InChI is InChI=1S/C13H10BrF7N2O4/c1-26-8-3-6(2-7(14)10(8)27-5-9(24)25)4-22-23-13(20,21)11(15,16)12(17,18)19/h2-4,23H,5H2,1H3,(H,24,25)/b22-4+.
What are the key properties of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid?
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 471.12 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126048086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).