1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride

C6H10ClF3N2O — CID 70368268

IUPAC1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.NN1CC[C@H](C(=O)C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O.ClH/c7-6(8,9)5(12)4-1-2-11(10)3-4;/h4H,1-3,10H2;1H/t4-;/m0./s1
InChIKeyVDMNWMILPKGKCO-WCCKRBBISA-N
MW218.61 g/mol
LogP0.74
Rot. Bonds1

About 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride

1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride (PubChem CID 70368268) has the molecular formula C6H10ClF3N2O and a molecular weight of 218.61 g/mol. Its IUPAC name is 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
PubChem CID70368268
Molecular FormulaC6H10ClF3N2O
Molecular Weight218.61 g/mol
Exact Mass218.04
IUPAC Name1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.NN1CC[C@H](C(=O)C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O.ClH/c7-6(8,9)5(12)4-1-2-11(10)3-4;/h4H,1-3,10H2;1H/t4-;/m0./s1
InChIKeyVDMNWMILPKGKCO-WCCKRBBISA-N
XLogP0.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylic acid
CID 91321948
1-cyclopentyl-2,2,2-trifluoroethanone
CID 15002815
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 103637569
1-(1-aminopiperidin-4-yl)-2,2-dimethylpropan-1-one;bicyclo[2.2.0]hexa-1,3,5-triene
CID 174326681
2-amino-2-methyl-1-(1-methylpyrrolidin-3-yl)propan-1-one
CID 116915429
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 174424388
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824
1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 144895414
2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone
CID 66706358

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
The IUPAC name of 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride (CID 70368268) is 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride.
What is the SMILES notation for 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
The canonical SMILES for 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride is Cl.NN1CC[C@H](C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
The InChIKey is VDMNWMILPKGKCO-WCCKRBBISA-N. The full InChI is InChI=1S/C6H9F3N2O.ClH/c7-6(8,9)5(12)4-1-2-11(10)3-4;/h4H,1-3,10H2;1H/t4-;/m0./s1.
What are the key properties of 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride has a molecular weight of 218.61 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-aminopyrrolidin-3-yl]-2,2,2-trifluoroethanone;hydrochloride is sourced from PubChem (CID 70368268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).