2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride

C19H21ClF3NO2 — CID 129318792

IUPAC2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C19H20F3NO2.ClH/c1-14(13-15-7-9-17(10-8-15)19(20,21)22)23-11-12-25-18(24)16-5-3-2-4-6-16;/h2-10,14,23H,11-13H2,1H3;1H
InChIKeyABEDJUOEQLFOSO-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.50
Rot. Bonds7

About 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride

2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride (PubChem CID 129318792) has the molecular formula C19H21ClF3NO2 and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride
PubChem CID129318792
Molecular FormulaC19H21ClF3NO2
Molecular Weight387.83 g/mol
Exact Mass387.12
IUPAC Name2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C19H20F3NO2.ClH/c1-14(13-15-7-9-17(10-8-15)19(20,21)22)23-11-12-25-18(24)16-5-3-2-4-6-16;/h2-10,14,23H,11-13H2,1H3;1H
InChIKeyABEDJUOEQLFOSO-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate
CID 174428956
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
2-amino-2-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 120589300
bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 3049745
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate
CID 6435294
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
N-(2-amino-2-phenylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119527909
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
N-[1-dimethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 100927098
2-(methylamino)ethyl benzoate
CID 158644589

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride?
The IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride (CID 129318792) is 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride is CC(Cc1ccc(C(F)(F)F)cc1)NCCOC(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride?
The InChIKey is ABEDJUOEQLFOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2.ClH/c1-14(13-15-7-9-17(10-8-15)19(20,21)22)23-11-12-25-18(24)16-5-3-2-4-6-16;/h2-10,14,23H,11-13H2,1H3;1H.
What are the key properties of 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride?
2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride has a molecular weight of 387.83 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride is sourced from PubChem (CID 129318792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).