1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol

C26H28F3NO2 — CID 11070290

IUPAC1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol
SMILESCC(C)Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C26H28F3NO2/c1-19(2)14-20-8-6-9-21(15-20)17-30(18-25(31)26(27,28)29)22-10-7-13-24(16-22)32-23-11-4-3-5-12-23/h3-13,15-16,19,25,31H,14,17-18H2,1-2H3
InChIKeyPLHQHZARAHITPN-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.61
Rot. Bonds9

About 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol (PubChem CID 11070290) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol
PubChem CID11070290
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol
SMILESCC(C)Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C26H28F3NO2/c1-19(2)14-20-8-6-9-21(15-20)17-30(18-25(31)26(27,28)29)22-10-7-13-24(16-22)32-23-11-4-3-5-12-23/h3-13,15-16,19,25,31H,14,17-18H2,1-2H3
InChIKeyPLHQHZARAHITPN-UHFFFAOYSA-N
XLogP6.61
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol (CID 11070290) is 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol is CC(C)Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The InChIKey is PLHQHZARAHITPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO2/c1-19(2)14-20-8-6-9-21(15-20)17-30(18-25(31)26(27,28)29)22-10-7-13-24(16-22)32-23-11-4-3-5-12-23/h3-13,15-16,19,25,31H,14,17-18H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol has a molecular weight of 443.51 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[N-[[3-(2-methylpropyl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol is sourced from PubChem (CID 11070290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).