(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol

C55H58F12N2O6S — CID 157445386

About (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol

(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol (PubChem CID 157445386) has the molecular formula C55H58F12N2O6S and a molecular weight of 1103.12 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol.

Molecular Properties

• Compound Name: (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol
• PubChem CID: 157445386
• Molecular Formula: C55H58F12N2O6S
• Molecular Weight: 1103.12 g/mol
• Exact Mass: 1102.38
• IUPAC Name: (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol
• SMILES: CC(C)Oc1ccc([C@@](Cc2ccccc2)(N[S@](=O)C(C)(C)C)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F.CC(C)Oc1ccc([C@](N)(Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F.CO
• InChI: InChI=1S/C29H31F6NO3S.C25H23F6NO2.CH4O/c1-18(2)38-25-12-11-20(15-24(25)31)28(36-40(37)27(3,4)5,17-19-9-7-6-8-10-19)21-13-22(30)16-23(14-21)39-29(34,35)26(32)33;1-15(2)33-22-9-8-17(12-21(22)27)24(32,14-16-6-4-3-5-7-16)18-10-19(26)13-20(11-18)34-25(30,31)23(28)29;1-2/h6-16,18,26,36H,17H2,1-5H3;3-13,15,23H,14,32H2,1-2H3;2H,1H3/t28-,40-;24-;/m11./s1
• InChIKey: BSDSBQYWWZELGQ-SKNDKOSLSA-N
• XLogP: 13.57
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.12
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol?

The IUPAC name of (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol (CID 157445386) is (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol.

What is the SMILES notation for (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol?

The canonical SMILES for (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol is CC(C)Oc1ccc([C@@](Cc2ccccc2)(N[S@](=O)C(C)(C)C)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F.CC(C)Oc1ccc([C@](N)(Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F.CO.

What is the InChIKey of (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol?

The InChIKey is BSDSBQYWWZELGQ-SKNDKOSLSA-N. The full InChI is InChI=1S/C29H31F6NO3S.C25H23F6NO2.CH4O/c1-18(2)38-25-12-11-20(15-24(25)31)28(36-40(37)27(3,4)5,17-19-9-7-6-8-10-19)21-13-22(30)16-23(14-21)39-29(34,35)26(32)33;1-15(2)33-22-9-8-17(12-21(22)27)24(32,14-16-6-4-3-5-7-16)18-10-19(26)13-20(11-18)34-25(30,31)23(28)29;1-2/h6-16,18,26,36H,17H2,1-5H3;3-13,15,23H,14,32H2,1-2H3;2H,1H3/t28-,40-;24-;/m11./s1.

What are the key properties of (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol?

(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol has a molecular weight of 1103.12 g/mol, XLogP of 13.57, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;(R)-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide;methanol is sourced from PubChem (CID 157445386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).