2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde

C16H10F6O4 — CID 154643775

IUPAC2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C16H10F6O4/c1-24-14-7-11(26-16(20,21)22)3-5-13(14)25-12-4-2-10(15(17,18)19)6-9(12)8-23/h2-8H,1H3/i1D3
InChIKeyZDFVACRJFVLNMC-FIBGUPNXSA-N
MW383.26 g/mol
LogP5.22
Rot. Bonds6

About 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde

2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde (PubChem CID 154643775) has the molecular formula C16H10F6O4 and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
PubChem CID154643775
Molecular FormulaC16H10F6O4
Molecular Weight383.26 g/mol
Exact Mass383.07
IUPAC Name2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C16H10F6O4/c1-24-14-7-11(26-16(20,21)22)3-5-13(14)25-12-4-2-10(15(17,18)19)6-9(12)8-23/h2-8H,1H3/i1D3
InChIKeyZDFVACRJFVLNMC-FIBGUPNXSA-N
XLogP5.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.26
LogP ≤ 55.22
H-Bond Donors ≤ 50
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 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde (CID 154643775) is 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde is [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is ZDFVACRJFVLNMC-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H10F6O4/c1-24-14-7-11(26-16(20,21)22)3-5-13(14)25-12-4-2-10(15(17,18)19)6-9(12)8-23/h2-8H,1H3/i1D3.
What are the key properties of 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 383.26 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 154643775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).