3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde

C18H14F6O2 — CID 122476017

IUPAC3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde
SMILESCCC(Oc1cc(C=O)cc(C(F)(F)F)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F6O2/c1-2-16(14-5-3-4-6-15(14)18(22,23)24)26-13-8-11(10-25)7-12(9-13)17(19,20)21/h3-10,16H,2H2,1H3
InChIKeyQKQLGEIDRMIFCG-UHFFFAOYSA-N
MW376.30 g/mol
LogP6.07
Rot. Bonds5

About 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde

3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde (PubChem CID 122476017) has the molecular formula C18H14F6O2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde
PubChem CID122476017
Molecular FormulaC18H14F6O2
Molecular Weight376.30 g/mol
Exact Mass376.09
IUPAC Name3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde
SMILESCCC(Oc1cc(C=O)cc(C(F)(F)F)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F6O2/c1-2-16(14-5-3-4-6-15(14)18(22,23)24)26-13-8-11(10-25)7-12(9-13)17(19,20)21/h3-10,16H,2H2,1H3
InChIKeyQKQLGEIDRMIFCG-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.30
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde?
The IUPAC name of 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde (CID 122476017) is 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde?
The canonical SMILES for 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde is CCC(Oc1cc(C=O)cc(C(F)(F)F)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde?
The InChIKey is QKQLGEIDRMIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O2/c1-2-16(14-5-3-4-6-15(14)18(22,23)24)26-13-8-11(10-25)7-12(9-13)17(19,20)21/h3-10,16H,2H2,1H3.
What are the key properties of 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde?
3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde has a molecular weight of 376.30 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde is sourced from PubChem (CID 122476017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).