(1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate

C18H13F3N2O2 — CID 134908000

IUPAC(1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate
SMILES[H]/N=C1\OC(c2ccccc2)=[N+](c2ccc(C)cc2)\C1=C(/[O-])C(F)(F)F
InChIInChI=1S/C18H13F3N2O2/c1-11-7-9-13(10-8-11)23-14(15(24)18(19,20)21)16(22)25-17(23)12-5-3-2-4-6-12/h2-10H,1H3,(H-,22,24)
InChIKeyQASCCYKXVRXWQT-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.23
Rot. Bonds2

About (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate

(1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate (PubChem CID 134908000) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate.

Molecular Properties

Compound Name(1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate
PubChem CID134908000
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate
SMILES[H]/N=C1\OC(c2ccccc2)=[N+](c2ccc(C)cc2)\C1=C(/[O-])C(F)(F)F
InChIInChI=1S/C18H13F3N2O2/c1-11-7-9-13(10-8-11)23-14(15(24)18(19,20)21)16(22)25-17(23)12-5-3-2-4-6-12/h2-10H,1H3,(H-,22,24)
InChIKeyQASCCYKXVRXWQT-UHFFFAOYSA-N
XLogP3.23
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate?
The IUPAC name of (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate (CID 134908000) is (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate.
What is the SMILES notation for (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate?
The canonical SMILES for (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate is [H]/N=C1\OC(c2ccccc2)=[N+](c2ccc(C)cc2)\C1=C(/[O-])C(F)(F)F.
What is the InChIKey of (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate?
The InChIKey is QASCCYKXVRXWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-11-7-9-13(10-8-11)23-14(15(24)18(19,20)21)16(22)25-17(23)12-5-3-2-4-6-12/h2-10H,1H3,(H-,22,24).
What are the key properties of (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate?
(1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate has a molecular weight of 346.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2,2,2-trifluoro-1-[5-imino-3-(4-methylphenyl)-2-phenyl-1,3-oxazol-3-ium-4-ylidene]ethanolate is sourced from PubChem (CID 134908000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).