3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde

C17H10F6O2 — CID 122475563

IUPAC3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
SMILESO=Cc1cc(/C=C/c2cccc(C(F)(F)F)c2)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H10F6O2/c18-16(19,20)14-3-1-2-11(7-14)4-5-12-6-13(10-24)9-15(8-12)25-17(21,22)23/h1-10H/b5-4+
InChIKeyDBPSFAUSACVKBS-SNAWJCMRSA-N
MW360.25 g/mol
LogP5.59
Rot. Bonds4

About 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde

3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde (PubChem CID 122475563) has the molecular formula C17H10F6O2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
PubChem CID122475563
Molecular FormulaC17H10F6O2
Molecular Weight360.25 g/mol
Exact Mass360.06
IUPAC Name3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
SMILESO=Cc1cc(/C=C/c2cccc(C(F)(F)F)c2)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H10F6O2/c18-16(19,20)14-3-1-2-11(7-14)4-5-12-6-13(10-24)9-15(8-12)25-17(21,22)23/h1-10H/b5-4+
InChIKeyDBPSFAUSACVKBS-SNAWJCMRSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.25
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
3-fluoro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476262
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde
CID 122476271
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
3-methoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenol
CID 146557321
6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-2-carbaldehyde
CID 122476089
3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170477457
3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037
[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
CID 154068655
3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170479239

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
The IUPAC name of 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde (CID 122475563) is 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
The canonical SMILES for 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde is O=Cc1cc(/C=C/c2cccc(C(F)(F)F)c2)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
The InChIKey is DBPSFAUSACVKBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H10F6O2/c18-16(19,20)14-3-1-2-11(7-14)4-5-12-6-13(10-24)9-15(8-12)25-17(21,22)23/h1-10H/b5-4+.
What are the key properties of 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde has a molecular weight of 360.25 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 122475563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).