1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride

C21H27ClF3NO — CID 44522697

IUPAC1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride
SMILESCc1cc(C)c(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(C)c1.Cl
InChIInChI=1S/C21H26F3NO.ClH/c1-13-8-14(2)19(15(3)9-13)10-16(4)25-12-20(26)17-6-5-7-18(11-17)21(22,23)24;/h5-9,11,16,20,25-26H,10,12H2,1-4H3;1H
InChIKeyDUQIJFOONFOMBD-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.31
Rot. Bonds6

About 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride

1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride (PubChem CID 44522697) has the molecular formula C21H27ClF3NO and a molecular weight of 401.90 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride
PubChem CID44522697
Molecular FormulaC21H27ClF3NO
Molecular Weight401.90 g/mol
Exact Mass401.17
IUPAC Name1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride
SMILESCc1cc(C)c(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(C)c1.Cl
InChIInChI=1S/C21H26F3NO.ClH/c1-13-8-14(2)19(15(3)9-13)10-16(4)25-12-20(26)17-6-5-7-18(11-17)21(22,23)24;/h5-9,11,16,20,25-26H,10,12H2,1-4H3;1H
InChIKeyDUQIJFOONFOMBD-UHFFFAOYSA-N
XLogP5.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride (CID 44522697) is 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride is Cc1cc(C)c(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(C)c1.Cl.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride?
The InChIKey is DUQIJFOONFOMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO.ClH/c1-13-8-14(2)19(15(3)9-13)10-16(4)25-12-20(26)17-6-5-7-18(11-17)21(22,23)24;/h5-9,11,16,20,25-26H,10,12H2,1-4H3;1H.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride?
1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride has a molecular weight of 401.90 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride is sourced from PubChem (CID 44522697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).