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

C22H20F6O3 — CID 87972688

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

(3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde (PubChem CID 87972688) has the molecular formula C22H20F6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde.

Molecular Properties

• Compound Name: (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde
• PubChem CID: 87972688
• Molecular Formula: C22H20F6O3
• Molecular Weight: 446.39 g/mol
• Exact Mass: 446.13
• IUPAC Name: (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde
• SMILES: C[C@@H](O[C@@H]1COC[C@H](C=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20F6O3/c1-13(15-7-17(21(23,24)25)9-18(8-15)22(26,27)28)31-19-12-30-11-16(10-29)20(19)14-5-3-2-4-6-14/h2-10,13,16,19-20H,11-12H2,1H3/t13-,16+,19-,20?/m1/s1
• InChIKey: BDAMECWFFFLYRY-BZYBTNJISA-N
• XLogP: 5.80
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde?

The IUPAC name of (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde (CID 87972688) is (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde.

What is the SMILES notation for (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde?

The canonical SMILES for (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde is C[C@@H](O[C@@H]1COC[C@H](C=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde?

The InChIKey is BDAMECWFFFLYRY-BZYBTNJISA-N. The full InChI is InChI=1S/C22H20F6O3/c1-13(15-7-17(21(23,24)25)9-18(8-15)22(26,27)28)31-19-12-30-11-16(10-29)20(19)14-5-3-2-4-6-14/h2-10,13,16,19-20H,11-12H2,1H3/t13-,16+,19-,20?/m1/s1.

What are the key properties of (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde?

(3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde has a molecular weight of 446.39 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde is sourced from PubChem (CID 87972688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).