1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol

C25H31ClF3NO — CID 90669380

IUPAC1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H31ClF3NO/c1-3-5-13-30(14-6-4-2)18-24(31)21-15-20(16-22(17-21)25(27,28)29)8-7-19-9-11-23(26)12-10-19/h7-12,15-17,24,31H,3-6,13-14,18H2,1-2H3/b8-7+
InChIKeyHFMCZQNRUSFEGK-BQYQJAHWSA-N
MW453.98 g/mol
LogP7.46
Rot. Bonds11

About 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol

1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol (PubChem CID 90669380) has the molecular formula C25H31ClF3NO and a molecular weight of 453.98 g/mol. Its IUPAC name is 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol
PubChem CID90669380
Molecular FormulaC25H31ClF3NO
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC Name1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H31ClF3NO/c1-3-5-13-30(14-6-4-2)18-24(31)21-15-20(16-22(17-21)25(27,28)29)8-7-19-9-11-23(26)12-10-19/h7-12,15-17,24,31H,3-6,13-14,18H2,1-2H3/b8-7+
InChIKeyHFMCZQNRUSFEGK-BQYQJAHWSA-N
XLogP7.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol (CID 90669380) is 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol?
The InChIKey is HFMCZQNRUSFEGK-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H31ClF3NO/c1-3-5-13-30(14-6-4-2)18-24(31)21-15-20(16-22(17-21)25(27,28)29)8-7-19-9-11-23(26)12-10-19/h7-12,15-17,24,31H,3-6,13-14,18H2,1-2H3/b8-7+.
What are the key properties of 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol?
1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol has a molecular weight of 453.98 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).