methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate

C14H11F6NO3 — CID 11089554

IUPACmethyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate
SMILESCOC(=O)/C=C(\O/N=C(\C)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C14H11F6NO3/c1-8(9-3-5-10(6-4-9)13(15,16)17)21-24-11(14(18,19)20)7-12(22)23-2/h3-7H,1-2H3/b11-7-,21-8+
InChIKeyIINJOWQETUCWIQ-WAQANLESSA-N
MW355.23 g/mol
LogP4.07
Rot. Bonds4

About methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate

methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate (PubChem CID 11089554) has the molecular formula C14H11F6NO3 and a molecular weight of 355.23 g/mol. Its IUPAC name is methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate
PubChem CID11089554
Molecular FormulaC14H11F6NO3
Molecular Weight355.23 g/mol
Exact Mass355.06
IUPAC Namemethyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate
SMILESCOC(=O)/C=C(\O/N=C(\C)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C14H11F6NO3/c1-8(9-3-5-10(6-4-9)13(15,16)17)21-24-11(14(18,19)20)7-12(22)23-2/h3-7H,1-2H3/b11-7-,21-8+
InChIKeyIINJOWQETUCWIQ-WAQANLESSA-N
XLogP4.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate?
The IUPAC name of methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate (CID 11089554) is methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate.
What is the SMILES notation for methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate?
The canonical SMILES for methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate is COC(=O)/C=C(\O/N=C(\C)c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate?
The InChIKey is IINJOWQETUCWIQ-WAQANLESSA-N. The full InChI is InChI=1S/C14H11F6NO3/c1-8(9-3-5-10(6-4-9)13(15,16)17)21-24-11(14(18,19)20)7-12(22)23-2/h3-7H,1-2H3/b11-7-,21-8+.
What are the key properties of methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate?
methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate has a molecular weight of 355.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4,4,4-trifluoro-3-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybut-2-enoate is sourced from PubChem (CID 11089554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).