3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C18H15BrF7NO2 — CID 10863893

About 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10863893) has the molecular formula C18H15BrF7NO2 and a molecular weight of 490.21 g/mol. Its IUPAC name is 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10863893
• Molecular Formula: C18H15BrF7NO2
• Molecular Weight: 490.21 g/mol
• Exact Mass: 489.02
• IUPAC Name: 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Br)c1)C(F)(F)F
• InChI: InChI=1S/C18H15BrF7NO2/c19-12-4-2-5-13(8-12)27(10-15(28)17(22,23)24)9-11-3-1-6-14(7-11)29-18(25,26)16(20)21/h1-8,15-16,28H,9-10H2
• InChIKey: DIKGIVVDKGNDIB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.21
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10863893) is 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Br)c1)C(F)(F)F.

What is the InChIKey of 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is DIKGIVVDKGNDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF7NO2/c19-12-4-2-5-13(8-12)27(10-15(28)17(22,23)24)9-11-3-1-6-14(7-11)29-18(25,26)16(20)21/h1-8,15-16,28H,9-10H2.

What are the key properties of 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 490.21 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10863893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).