(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C24H17Cl2F8NO2 — CID 10120801

About (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10120801) has the molecular formula C24H17Cl2F8NO2 and a molecular weight of 574.30 g/mol. Its IUPAC name is (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10120801
• Molecular Formula: C24H17Cl2F8NO2
• Molecular Weight: 574.30 g/mol
• Exact Mass: 573.05
• IUPAC Name: (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
• InChI: InChI=1S/C24H17Cl2F8NO2/c25-18-8-3-9-19(21(18)26)37-17-7-2-6-16(11-17)35(13-20(36)23(29,30)31)12-14-4-1-5-15(10-14)22(27,28)24(32,33)34/h1-11,20,36H,12-13H2/t20-/m1/s1
• InChIKey: YSKSNVMKBCLHTI-HXUWFJFHSA-N
• XLogP: 8.37
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.30
LogP ≤ 5	8.37
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 (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10120801) is (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

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

The canonical SMILES for (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F.

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

The InChIKey is YSKSNVMKBCLHTI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17Cl2F8NO2/c25-18-8-3-9-19(21(18)26)37-17-7-2-6-16(11-17)35(13-20(36)23(29,30)31)12-14-4-1-5-15(10-14)22(27,28)24(32,33)34/h1-11,20,36H,12-13H2/t20-/m1/s1.

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

(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 574.30 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10120801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).