ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

C12H10BrF3N2O3 — CID 163256017

IUPACethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(Br)cc1)=C(\O)C(F)(F)F
InChIInChI=1S/C12H10BrF3N2O3/c1-2-21-11(20)9(10(19)12(14,15)16)18-17-8-5-3-7(13)4-6-8/h3-6,19H,2H2,1H3/b10-9+,18-17+
InChIKeyDYTXUJDZDUIJQV-RKHHRFTBSA-N
MW367.12 g/mol
LogP4.43
Rot. Bonds4

About ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (PubChem CID 163256017) has the molecular formula C12H10BrF3N2O3 and a molecular weight of 367.12 g/mol. Its IUPAC name is ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
PubChem CID163256017
Molecular FormulaC12H10BrF3N2O3
Molecular Weight367.12 g/mol
Exact Mass365.98
IUPAC Nameethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(Br)cc1)=C(\O)C(F)(F)F
InChIInChI=1S/C12H10BrF3N2O3/c1-2-21-11(20)9(10(19)12(14,15)16)18-17-8-5-3-7(13)4-6-8/h3-6,19H,2H2,1H3/b10-9+,18-17+
InChIKeyDYTXUJDZDUIJQV-RKHHRFTBSA-N
XLogP4.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
ethyl (Z)-2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135466353
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135496067
ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135528440
ethyl 4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135426520
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (CID 163256017) is ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(Br)cc1)=C(\O)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The InChIKey is DYTXUJDZDUIJQV-RKHHRFTBSA-N. The full InChI is InChI=1S/C12H10BrF3N2O3/c1-2-21-11(20)9(10(19)12(14,15)16)18-17-8-5-3-7(13)4-6-8/h3-6,19H,2H2,1H3/b10-9+,18-17+.
What are the key properties of ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate has a molecular weight of 367.12 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 163256017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).