2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde

C22H20F6O3 — CID 18419662

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde
SMILESCC(OC1OCCC(C=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6O3/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)31-20-19(14-5-3-2-4-6-14)15(12-29)7-8-30-20/h2-6,9-13,15,19-20H,7-8H2,1H3
InChIKeyJBHJHWWATSDDJT-UHFFFAOYSA-N
MW446.39 g/mol
LogP6.15
Rot. Bonds5

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde (PubChem CID 18419662) has the molecular formula C22H20F6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde
PubChem CID18419662
Molecular FormulaC22H20F6O3
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde
SMILESCC(OC1OCCC(C=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6O3/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)31-20-19(14-5-3-2-4-6-14)15(12-29)7-8-30-20/h2-6,9-13,15,19-20H,7-8H2,1H3
InChIKeyJBHJHWWATSDDJT-UHFFFAOYSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.15
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 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde (CID 18419662) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde is CC(OC1OCCC(C=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde?
The InChIKey is JBHJHWWATSDDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6O3/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)31-20-19(14-5-3-2-4-6-14)15(12-29)7-8-30-20/h2-6,9-13,15,19-20H,7-8H2,1H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde has a molecular weight of 446.39 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde is sourced from PubChem (CID 18419662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).