3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol

C28H28F6O4 — CID 89405405

IUPAC3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol
SMILESO=Cc1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1.OCc1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1
InChIInChI=1S/C14H15F3O2.C14H13F3O2/c2*15-14(16,17)19-13-11(9-1-2-9)5-8(7-18)6-12(13)10-3-4-10/h5-6,9-10,18H,1-4,7H2;5-7,9-10H,1-4H2
InChIKeyPDSSFECEQVASEX-UHFFFAOYSA-N
MW542.52 g/mol
LogP7.98
Rot. Bonds8

About 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol

3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol (PubChem CID 89405405) has the molecular formula C28H28F6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol
PubChem CID89405405
Molecular FormulaC28H28F6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol
SMILESO=Cc1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1.OCc1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1
InChIInChI=1S/C14H15F3O2.C14H13F3O2/c2*15-14(16,17)19-13-11(9-1-2-9)5-8(7-18)6-12(13)10-3-4-10/h5-6,9-10,18H,1-4,7H2;5-7,9-10H,1-4H2
InChIKeyPDSSFECEQVASEX-UHFFFAOYSA-N
XLogP7.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol (CID 89405405) is 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol is O=Cc1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1.OCc1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1.
What is the InChIKey of 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is PDSSFECEQVASEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2.C14H13F3O2/c2*15-14(16,17)19-13-11(9-1-2-9)5-8(7-18)6-12(13)10-3-4-10/h5-6,9-10,18H,1-4,7H2;5-7,9-10H,1-4H2.
What are the key properties of 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol?
3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 542.52 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 89405405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).