1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone

C21H16F3NO3S — CID 86293746

IUPAC1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone
SMILESO=C(COc1ccc(/C=N/OCc2ccc(C(F)(F)F)cc2)cc1)c1cccs1
InChIInChI=1S/C21H16F3NO3S/c22-21(23,24)17-7-3-16(4-8-17)13-28-25-12-15-5-9-18(10-6-15)27-14-19(26)20-2-1-11-29-20/h1-12H,13-14H2/b25-12+
InChIKeyAOLZFDTWKCNXPO-BRJLIKDPSA-N
MW419.42 g/mol
LogP5.58
Rot. Bonds8

About 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone

1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone (PubChem CID 86293746) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone
PubChem CID86293746
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone
SMILESO=C(COc1ccc(/C=N/OCc2ccc(C(F)(F)F)cc2)cc1)c1cccs1
InChIInChI=1S/C21H16F3NO3S/c22-21(23,24)17-7-3-16(4-8-17)13-28-25-12-15-5-9-18(10-6-15)27-14-19(26)20-2-1-11-29-20/h1-12H,13-14H2/b25-12+
InChIKeyAOLZFDTWKCNXPO-BRJLIKDPSA-N
XLogP5.58
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
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

4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenol
CID 135580355
2-(4-ethylphenoxy)-1-thiophen-2-ylethanone
CID 43412734
2-[4-(2-oxo-2-thiophen-2-ylethoxy)phenyl]acetonitrile
CID 60624193
2-(3,4-difluorophenoxy)-1-thiophen-2-ylethanone
CID 43612539
N-cyclopropyl-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]acetamide
CID 90021284
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 5402013
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 72968076
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
2-naphthalen-2-yloxy-1-thiophen-2-ylethanone
CID 43413543
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone
CID 90021177

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone?
The IUPAC name of 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone (CID 86293746) is 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone.
What is the SMILES notation for 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone?
The canonical SMILES for 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone is O=C(COc1ccc(/C=N/OCc2ccc(C(F)(F)F)cc2)cc1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone?
The InChIKey is AOLZFDTWKCNXPO-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H16F3NO3S/c22-21(23,24)17-7-3-16(4-8-17)13-28-25-12-15-5-9-18(10-6-15)27-14-19(26)20-2-1-11-29-20/h1-12H,13-14H2/b25-12+.
What are the key properties of 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone?
1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone has a molecular weight of 419.42 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone is sourced from PubChem (CID 86293746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).