1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol

C26H22F3NO2S — CID 10073382

IUPAC1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(-c2cccs2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H22F3NO2S/c27-26(28,29)25(31)18-30(17-19-7-4-8-20(15-19)24-13-6-14-33-24)21-9-5-12-23(16-21)32-22-10-2-1-3-11-22/h1-16,25,31H,17-18H2
InChIKeyICFMDJMXVHQANS-UHFFFAOYSA-N
MW469.53 g/mol
LogP7.14
Rot. Bonds8

About 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol

1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol (PubChem CID 10073382) has the molecular formula C26H22F3NO2S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol
PubChem CID10073382
Molecular FormulaC26H22F3NO2S
Molecular Weight469.53 g/mol
Exact Mass469.13
IUPAC Name1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(-c2cccs2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H22F3NO2S/c27-26(28,29)25(31)18-30(17-19-7-4-8-20(15-19)24-13-6-14-33-24)21-9-5-12-23(16-21)32-22-10-2-1-3-11-22/h1-16,25,31H,17-18H2
InChIKeyICFMDJMXVHQANS-UHFFFAOYSA-N
XLogP7.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol (CID 10073382) is 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(-c2cccs2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol?
The InChIKey is ICFMDJMXVHQANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO2S/c27-26(28,29)25(31)18-30(17-19-7-4-8-20(15-19)24-13-6-14-33-24)21-9-5-12-23(16-21)32-22-10-2-1-3-11-22/h1-16,25,31H,17-18H2.
What are the key properties of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol has a molecular weight of 469.53 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-thiophen-2-ylphenyl)methyl]anilino]propan-2-ol is sourced from PubChem (CID 10073382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).