2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)

C56H45ClF12N2O7 — CID 159017478

About 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)

2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol) (PubChem CID 159017478) has the molecular formula C56H45ClF12N2O7 and a molecular weight of 1121.41 g/mol. Its IUPAC name is 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol).

Molecular Properties

• Compound Name: 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)
• PubChem CID: 159017478
• Molecular Formula: C56H45ClF12N2O7
• Molecular Weight: 1121.41 g/mol
• Exact Mass: 1120.27
• IUPAC Name: 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)
• SMILES: O=C(CCl)c1ccccc1.OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccccc1)C(F)(F)F.OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/2C24H19F6NO3.C8H7ClO/c2*25-23(26,27)21(32)13-31-19-11-5-10-18(16-8-4-9-17(12-16)34-24(28,29)30)22(19)33-14-20(31)15-6-2-1-3-7-15;9-6-8(10)7-4-2-1-3-5-7/h2*1-12,20-21,32H,13-14H2;1-5H,6H2
• InChIKey: JTGSSOLOWVYAOB-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.41
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)?

The IUPAC name of 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol) (CID 159017478) is 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol).

What is the SMILES notation for 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)?

The canonical SMILES for 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol) is O=C(CCl)c1ccccc1.OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccccc1)C(F)(F)F.OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccccc1)C(F)(F)F.

What is the InChIKey of 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)?

The InChIKey is JTGSSOLOWVYAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19F6NO3.C8H7ClO/c2*25-23(26,27)21(32)13-31-19-11-5-10-18(16-8-4-9-17(12-16)34-24(28,29)30)22(19)33-14-20(31)15-6-2-1-3-7-15;9-6-8(10)7-4-2-1-3-5-7/h2*1-12,20-21,32H,13-14H2;1-5H,6H2.

What are the key properties of 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)?

2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol) has a molecular weight of 1121.41 g/mol, XLogP of 14.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol) is sourced from PubChem (CID 159017478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).