3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol

C23H16Cl2F7NO2 — CID 157156361

IUPAC3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol
SMILESOC(Cc1cccc(Oc2cccc(Cl)c2Cl)c1)(NCc1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C23H16Cl2F7NO2/c24-17-5-2-6-19(20(17)25)35-16-4-1-3-13(9-16)11-21(34,23(30,31)32)33-12-14-10-15(22(27,28)29)7-8-18(14)26/h1-10,33-34H,11-12H2
InChIKeyALVVTPBUGFGSIJ-UHFFFAOYSA-N
MW542.28 g/mol
LogP7.53
Rot. Bonds7

About 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol

3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol (PubChem CID 157156361) has the molecular formula C23H16Cl2F7NO2 and a molecular weight of 542.28 g/mol. Its IUPAC name is 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol
PubChem CID157156361
Molecular FormulaC23H16Cl2F7NO2
Molecular Weight542.28 g/mol
Exact Mass541.04
IUPAC Name3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol
SMILESOC(Cc1cccc(Oc2cccc(Cl)c2Cl)c1)(NCc1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C23H16Cl2F7NO2/c24-17-5-2-6-19(20(17)25)35-16-4-1-3-13(9-16)11-21(34,23(30,31)32)33-12-14-10-15(22(27,28)29)7-8-18(14)26/h1-10,33-34H,11-12H2
InChIKeyALVVTPBUGFGSIJ-UHFFFAOYSA-N
XLogP7.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.28
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The IUPAC name of 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol (CID 157156361) is 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The canonical SMILES for 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol is OC(Cc1cccc(Oc2cccc(Cl)c2Cl)c1)(NCc1cc(C(F)(F)F)ccc1F)C(F)(F)F.
What is the InChIKey of 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The InChIKey is ALVVTPBUGFGSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F7NO2/c24-17-5-2-6-19(20(17)25)35-16-4-1-3-13(9-16)11-21(34,23(30,31)32)33-12-14-10-15(22(27,28)29)7-8-18(14)26/h1-10,33-34H,11-12H2.
What are the key properties of 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol has a molecular weight of 542.28 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 157156361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).