2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H16BrF3N2O4 — CID 4575031

IUPAC2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H16BrF3N2O4/c1-2-27-15-7-11(6-14(19)17(15)28-10-16(25)26)9-23-24-13-5-3-4-12(8-13)18(20,21)22/h3-9,24H,2,10H2,1H3,(H,25,26)
InChIKeyKLXJZTSRSXDCMU-UHFFFAOYSA-N
MW461.23 g/mol
LogP4.78
Rot. Bonds8

About 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 4575031) has the molecular formula C18H16BrF3N2O4 and a molecular weight of 461.23 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID4575031
Molecular FormulaC18H16BrF3N2O4
Molecular Weight461.23 g/mol
Exact Mass460.02
IUPAC Name2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H16BrF3N2O4/c1-2-27-15-7-11(6-14(19)17(15)28-10-16(25)26)9-23-24-13-5-3-4-12(8-13)18(20,21)22/h3-9,24H,2,10H2,1H3,(H,25,26)
InChIKeyKLXJZTSRSXDCMU-UHFFFAOYSA-N
XLogP4.78
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841663
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
2-[2-bromo-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]acetic acid
CID 5412063
2-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136704774
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 4575031) is 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is KLXJZTSRSXDCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O4/c1-2-27-15-7-11(6-14(19)17(15)28-10-16(25)26)9-23-24-13-5-3-4-12(8-13)18(20,21)22/h3-9,24H,2,10H2,1H3,(H,25,26).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 461.23 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).