1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C24H21F4NO3 — CID 71156928

About 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 71156928) has the molecular formula C24H21F4NO3 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• PubChem CID: 71156928
• Molecular Formula: C24H21F4NO3
• Molecular Weight: 447.43 g/mol
• Exact Mass: 447.15
• IUPAC Name: 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• SMILES: COc1cccc(C2COc3c(-c4cccc(F)c4)cccc3N2CC(O)C(F)(F)F)c1
• InChI: InChI=1S/C24H21F4NO3/c1-31-18-8-3-6-16(12-18)21-14-32-23-19(15-5-2-7-17(25)11-15)9-4-10-20(23)29(21)13-22(30)24(26,27)28/h2-12,21-22,30H,13-14H2,1H3
• InChIKey: STEMFYBEHCLWNQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 71156928) is 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is COc1cccc(C2COc3c(-c4cccc(F)c4)cccc3N2CC(O)C(F)(F)F)c1.

What is the InChIKey of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The InChIKey is STEMFYBEHCLWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4NO3/c1-31-18-8-3-6-16(12-18)21-14-32-23-19(15-5-2-7-17(25)11-15)9-4-10-20(23)29(21)13-22(30)24(26,27)28/h2-12,21-22,30H,13-14H2,1H3.

What are the key properties of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 447.43 g/mol, XLogP of 5.36, 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-[8-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 71156928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).