2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride

C18H23Cl2F3N2O — CID 70534879

IUPAC2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
SMILESCC(Cc1ccc(N)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C18H21F3N2O.2ClH/c1-12(9-13-5-7-16(22)8-6-13)23-11-17(24)14-3-2-4-15(10-14)18(19,20)21;;/h2-8,10,12,17,23-24H,9,11,22H2,1H3;2*1H
InChIKeyJLAOWOPMQTTWCJ-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.39
Rot. Bonds6

About 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride

2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride (PubChem CID 70534879) has the molecular formula C18H23Cl2F3N2O and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
PubChem CID70534879
Molecular FormulaC18H23Cl2F3N2O
Molecular Weight411.30 g/mol
Exact Mass410.11
IUPAC Name2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
SMILESCC(Cc1ccc(N)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C18H21F3N2O.2ClH/c1-12(9-13-5-7-16(22)8-6-13)23-11-17(24)14-3-2-4-15(10-14)18(19,20)21;;/h2-8,10,12,17,23-24H,9,11,22H2,1H3;2*1H
InChIKeyJLAOWOPMQTTWCJ-UHFFFAOYSA-N
XLogP4.39
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70468055
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
CID 70467792
2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
CID 70468581
4-[(3R)-3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430540
5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362
4-[(3R)-3-[[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430543
2-(heptan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60980974
2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522708

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride?
The IUPAC name of 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride (CID 70534879) is 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride?
The canonical SMILES for 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride is CC(Cc1ccc(N)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride?
The InChIKey is JLAOWOPMQTTWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O.2ClH/c1-12(9-13-5-7-16(22)8-6-13)23-11-17(24)14-3-2-4-15(10-14)18(19,20)21;;/h2-8,10,12,17,23-24H,9,11,22H2,1H3;2*1H.
What are the key properties of 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride?
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride has a molecular weight of 411.30 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride is sourced from PubChem (CID 70534879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).