3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C14H18ClF3N2O2 — CID 120611230

IUPAC3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)13(21)7-8-19(9-13)12(20)6-5-10-3-1-2-4-11(10)18;/h1-4,21H,5-9,18H2;1H
InChIKeyOHNAYXNJIXWFQC-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.15
Rot. Bonds3

About 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 120611230) has the molecular formula C14H18ClF3N2O2 and a molecular weight of 338.76 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID120611230
Molecular FormulaC14H18ClF3N2O2
Molecular Weight338.76 g/mol
Exact Mass338.10
IUPAC Name3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)13(21)7-8-19(9-13)12(20)6-5-10-3-1-2-4-11(10)18;/h1-4,21H,5-9,18H2;1H
InChIKeyOHNAYXNJIXWFQC-UHFFFAOYSA-N
XLogP2.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 119333364
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3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
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3-(2-fluorophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
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3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
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3-(2-aminophenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one
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3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
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3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120608667
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 120611230) is 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is Cl.Nc1ccccc1CCC(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is OHNAYXNJIXWFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)13(21)7-8-19(9-13)12(20)6-5-10-3-1-2-4-11(10)18;/h1-4,21H,5-9,18H2;1H.
What are the key properties of 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 338.76 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120611230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).