1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride

C13H16ClF3N2O — CID 119482994

IUPAC1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCl.NC1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H15F3N2O.ClH/c14-13(15,16)10-3-1-2-9(6-10)7-12(19)18-5-4-11(17)8-18;/h1-3,6,11H,4-5,7-8,17H2;1H
InChIKeyOUQZJEVWBHWVII-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.23
Rot. Bonds2

About 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride

1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride (PubChem CID 119482994) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
PubChem CID119482994
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCl.NC1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H15F3N2O.ClH/c14-13(15,16)10-3-1-2-9(6-10)7-12(19)18-5-4-11(17)8-18;/h1-3,6,11H,4-5,7-8,17H2;1H
InChIKeyOUQZJEVWBHWVII-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119410199
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 119410591
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
2-amino-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 95550375

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride (CID 119482994) is 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride is Cl.NC1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The InChIKey is OUQZJEVWBHWVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O.ClH/c14-13(15,16)10-3-1-2-9(6-10)7-12(19)18-5-4-11(17)8-18;/h1-3,6,11H,4-5,7-8,17H2;1H.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride has a molecular weight of 308.73 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 119482994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).