4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane

C28H33ClF3NO — CID 144886289

IUPAC4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
SMILESCC.CC(O)CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27ClF3NO.C2H6/c1-19(32)15-16-31(17-22-13-8-14-24(25(22)27)26(28,29)30)18-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21;1-2/h2-14,19,23,32H,15-18H2,1H3;1-2H3
InChIKeyRAVPRHGBQLDKLE-UHFFFAOYSA-N
MW492.03 g/mol
LogP7.79
Rot. Bonds9

About 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane

4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane (PubChem CID 144886289) has the molecular formula C28H33ClF3NO and a molecular weight of 492.03 g/mol. Its IUPAC name is 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane.

Molecular Properties

Compound Name4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
PubChem CID144886289
Molecular FormulaC28H33ClF3NO
Molecular Weight492.03 g/mol
Exact Mass491.22
IUPAC Name4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
SMILESCC.CC(O)CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27ClF3NO.C2H6/c1-19(32)15-16-31(17-22-13-8-14-24(25(22)27)26(28,29)30)18-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21;1-2/h2-14,19,23,32H,15-18H2,1H3;1-2H3
InChIKeyRAVPRHGBQLDKLE-UHFFFAOYSA-N
XLogP7.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.03
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane?
The IUPAC name of 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane (CID 144886289) is 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane.
What is the SMILES notation for 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane?
The canonical SMILES for 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane is CC.CC(O)CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane?
The InChIKey is RAVPRHGBQLDKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3NO.C2H6/c1-19(32)15-16-31(17-22-13-8-14-24(25(22)27)26(28,29)30)18-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21;1-2/h2-14,19,23,32H,15-18H2,1H3;1-2H3.
What are the key properties of 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane?
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane has a molecular weight of 492.03 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane is sourced from PubChem (CID 144886289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).