1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one

C14H17F3N2O — CID 119411236

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
SMILESN[C@@H]1CCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)12(10-4-2-1-3-5-10)8-13(20)19-7-6-11(18)9-19/h1-5,11-12H,6-9,18H2/t11-,12?/m1/s1
InChIKeySWSCYSMHGWDEJM-JHJMLUEUSA-N
MW286.30 g/mol
LogP2.28
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one (PubChem CID 119411236) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
PubChem CID119411236
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
SMILESN[C@@H]1CCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)12(10-4-2-1-3-5-10)8-13(20)19-7-6-11(18)9-19/h1-5,11-12H,6-9,18H2/t11-,12?/m1/s1
InChIKeySWSCYSMHGWDEJM-JHJMLUEUSA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119540328
(2S)-4-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]morpholine-2-carboxamide
CID 95313146
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
1-[(3R)-3-aminopyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 119411312
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119238821
1-(4-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one
CID 28804060
1-(3-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119380726
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 119410927
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
CID 166215010
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one (CID 119411236) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one is N[C@@H]1CCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The InChIKey is SWSCYSMHGWDEJM-JHJMLUEUSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)12(10-4-2-1-3-5-10)8-13(20)19-7-6-11(18)9-19/h1-5,11-12H,6-9,18H2/t11-,12?/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one has a molecular weight of 286.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one is sourced from PubChem (CID 119411236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).