2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol

C30H22Cl2F7NO3 — CID 87973063

About 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol

2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 87973063) has the molecular formula C30H22Cl2F7NO3 and a molecular weight of 648.40 g/mol. Its IUPAC name is 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 87973063
• Molecular Formula: C30H22Cl2F7NO3
• Molecular Weight: 648.40 g/mol
• Exact Mass: 647.09
• IUPAC Name: 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol
• SMILES: OCC(c1cccc(C(F)(F)F)c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1
• InChI: InChI=1S/C30H22Cl2F7NO3/c31-24-11-4-12-26(27(24)32)42-22-9-3-8-21(15-22)40(25(17-41)19-6-2-7-20(14-19)29(35,36)37)16-18-5-1-10-23(13-18)43-30(38,39)28(33)34/h1-15,25,28,41H,16-17H2
• InChIKey: LMLKGOFCBHKKGQ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.40
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol (CID 87973063) is 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol.

What is the SMILES notation for 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol?

The canonical SMILES for 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol is OCC(c1cccc(C(F)(F)F)c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1.

What is the InChIKey of 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol?

The InChIKey is LMLKGOFCBHKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F7NO3/c31-24-11-4-12-26(27(24)32)42-22-9-3-8-21(15-22)40(25(17-41)19-6-2-7-20(14-19)29(35,36)37)16-18-5-1-10-23(13-18)43-30(38,39)28(33)34/h1-15,25,28,41H,16-17H2.

What are the key properties of 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol?

2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 648.40 g/mol, XLogP of 9.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 87973063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).