3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde

C15H15F3O3 — CID 18971757

IUPAC3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)F)c(OC2CC3CCC2C3)c1
InChIInChI=1S/C15H15F3O3/c16-15(17,18)21-12-4-2-10(8-19)7-14(12)20-13-6-9-1-3-11(13)5-9/h2,4,7-9,11,13H,1,3,5-6H2
InChIKeyZLAIPGSWMAYHHE-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.97
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde

3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde (PubChem CID 18971757) has the molecular formula C15H15F3O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde
PubChem CID18971757
Molecular FormulaC15H15F3O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)F)c(OC2CC3CCC2C3)c1
InChIInChI=1S/C15H15F3O3/c16-15(17,18)21-12-4-2-10(8-19)7-14(12)20-13-6-9-1-3-11(13)5-9/h2,4,7-9,11,13H,1,3,5-6H2
InChIKeyZLAIPGSWMAYHHE-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde (CID 18971757) is 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde is O=Cc1ccc(OC(F)(F)F)c(OC2CC3CCC2C3)c1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is ZLAIPGSWMAYHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3/c16-15(17,18)21-12-4-2-10(8-19)7-14(12)20-13-6-9-1-3-11(13)5-9/h2,4,7-9,11,13H,1,3,5-6H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde?
3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 300.28 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 18971757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).