ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate

C6H6F3NO4 — CID 135528440

IUPACethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
SMILESCCOC(=O)/C(N=O)=C(\O)C(F)(F)F
InChIInChI=1S/C6H6F3NO4/c1-2-14-5(12)3(10-13)4(11)6(7,8)9/h11H,2H2,1H3/b4-3+
InChIKeyADLCTQSTKWOPJT-ONEGZZNKSA-N
MW213.11 g/mol
LogP1.65
Rot. Bonds3

About ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate

ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate (PubChem CID 135528440) has the molecular formula C6H6F3NO4 and a molecular weight of 213.11 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
PubChem CID135528440
Molecular FormulaC6H6F3NO4
Molecular Weight213.11 g/mol
Exact Mass213.02
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
SMILESCCOC(=O)/C(N=O)=C(\O)C(F)(F)F
InChIInChI=1S/C6H6F3NO4/c1-2-14-5(12)3(10-13)4(11)6(7,8)9/h11H,2H2,1H3/b4-3+
InChIKeyADLCTQSTKWOPJT-ONEGZZNKSA-N
XLogP1.65
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135426520
ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 135408775
ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate
CID 175204021
ethyl (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549
ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 163256017
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate
CID 149163407
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 (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
CID 160891114

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate (CID 135528440) is ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate is CCOC(=O)/C(N=O)=C(\O)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate?
The InChIKey is ADLCTQSTKWOPJT-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H6F3NO4/c1-2-14-5(12)3(10-13)4(11)6(7,8)9/h11H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate has a molecular weight of 213.11 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate is sourced from PubChem (CID 135528440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).