1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C24H18F9NO3 — CID 88901518

About 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 88901518) has the molecular formula C24H18F9NO3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• PubChem CID: 88901518
• Molecular Formula: C24H18F9NO3
• Molecular Weight: 539.39 g/mol
• Exact Mass: 539.11
• IUPAC Name: 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• SMILES: OC(CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1C1C=C(OC(F)(F)F)C=CC1)C(F)(F)F
• InChI: InChI=1S/C24H18F9NO3/c25-16-8-13(9-17(26)21(16)27)15-5-2-6-18-22(15)36-11-19(34(18)10-20(35)23(28,29)30)12-3-1-4-14(7-12)37-24(31,32)33/h1-2,4-9,12,19-20,35H,3,10-11H2/t12?,19-,20?/m1/s1
• InChIKey: MWGCZMAAKWCDAR-JLDPNGGESA-N
• XLogP: 6.26
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 88901518) is 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is OC(CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1C1C=C(OC(F)(F)F)C=CC1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The InChIKey is MWGCZMAAKWCDAR-JLDPNGGESA-N. The full InChI is InChI=1S/C24H18F9NO3/c25-16-8-13(9-17(26)21(16)27)15-5-2-6-18-22(15)36-11-19(34(18)10-20(35)23(28,29)30)12-3-1-4-14(7-12)37-24(31,32)33/h1-2,4-9,12,19-20,35H,3,10-11H2/t12?,19-,20?/m1/s1.

What are the key properties of 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 539.39 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 88901518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).