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

C22H19F6NO3 — CID 57130745

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

(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane (PubChem CID 57130745) has the molecular formula C22H19F6NO3 and a molecular weight of 459.39 g/mol. Its IUPAC name is (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane.

Molecular Properties

• Compound Name: (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
• PubChem CID: 57130745
• Molecular Formula: C22H19F6NO3
• Molecular Weight: 459.39 g/mol
• Exact Mass: 459.13
• IUPAC Name: (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
• SMILES: CC(O[C@H]1OCC[C@@H](N=C=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H19F6NO3/c1-13(15-9-16(21(23,24)25)11-17(10-15)22(26,27)28)32-20-19(14-5-3-2-4-6-14)18(29-12-30)7-8-31-20/h2-6,9-11,13,18-20H,7-8H2,1H3/t13?,18-,19?,20-/m1/s1
• InChIKey: JTMHIDQXBQCIBS-TVNWGBCFSA-N
• XLogP: 6.04
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane?

The IUPAC name of (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane (CID 57130745) is (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane.

What is the SMILES notation for (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane?

The canonical SMILES for (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane is CC(O[C@H]1OCC[C@@H](N=C=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane?

The InChIKey is JTMHIDQXBQCIBS-TVNWGBCFSA-N. The full InChI is InChI=1S/C22H19F6NO3/c1-13(15-9-16(21(23,24)25)11-17(10-15)22(26,27)28)32-20-19(14-5-3-2-4-6-14)18(29-12-30)7-8-31-20/h2-6,9-11,13,18-20H,7-8H2,1H3/t13?,18-,19?,20-/m1/s1.

What are the key properties of (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane?

(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane has a molecular weight of 459.39 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane is sourced from PubChem (CID 57130745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).