(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane

C27H26F3NO — CID 68724433

About (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane (PubChem CID 68724433) has the molecular formula C27H26F3NO and a molecular weight of 437.51 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane
• PubChem CID: 68724433
• Molecular Formula: C27H26F3NO
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.20
• IUPAC Name: (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane
• SMILES: C=CC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)CO1
• InChI: InChI=1S/C27H26F3NO/c1-3-14-27(22-8-10-23(28)11-9-22)15-16-31(18-32-27)19(2)20-4-6-21(7-5-20)25-13-12-24(29)17-26(25)30/h3-13,17,19H,1,14-16,18H2,2H3/t19-,27-/m0/s1
• InChIKey: BBWHQJQUJWBCMU-PPHZAIPVSA-N
• XLogP: 6.98
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?

The IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane (CID 68724433) is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane.

What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?

The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane is C=CC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)CO1.

What is the InChIKey of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?

The InChIKey is BBWHQJQUJWBCMU-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H26F3NO/c1-3-14-27(22-8-10-23(28)11-9-22)15-16-31(18-32-27)19(2)20-4-6-21(7-5-20)25-13-12-24(29)17-26(25)30/h3-13,17,19H,1,14-16,18H2,2H3/t19-,27-/m0/s1.

What are the key properties of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane has a molecular weight of 437.51 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane is sourced from PubChem (CID 68724433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).