3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde

C13H9F3O3 — CID 172652381

IUPAC3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1cc(OCC(F)(F)F)cc(-c2ccoc2)c1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)8-19-12-4-9(6-17)3-11(5-12)10-1-2-18-7-10/h1-7H,8H2
InChIKeyMQJPPBNAIBOCLU-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.70
Rot. Bonds4

About 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde

3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 172652381) has the molecular formula C13H9F3O3 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID172652381
Molecular FormulaC13H9F3O3
Molecular Weight270.21 g/mol
Exact Mass270.05
IUPAC Name3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1cc(OCC(F)(F)F)cc(-c2ccoc2)c1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)8-19-12-4-9(6-17)3-11(5-12)10-1-2-18-7-10/h1-7H,8H2
InChIKeyMQJPPBNAIBOCLU-UHFFFAOYSA-N
XLogP3.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5-(furan-3-yl)benzaldehyde
CID 144776431
4-[3-(2,2,2-trifluoroethoxy)phenyl]benzaldehyde
CID 138857774
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 122475998
3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037
3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde
CID 172651383
2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 155798145
3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
CID 122475895
4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde
CID 150215382
3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 54273330
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729
4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 19038420
3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
CID 122476736

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde (CID 172652381) is 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde is O=Cc1cc(OCC(F)(F)F)cc(-c2ccoc2)c1.
What is the InChIKey of 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is MQJPPBNAIBOCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3/c14-13(15,16)8-19-12-4-9(6-17)3-11(5-12)10-1-2-18-7-10/h1-7H,8H2.
What are the key properties of 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde?
3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 270.21 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 172652381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).