1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one

C15H19F3N2O — CID 119632680

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
SMILESNCC1CCCN1C(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)13(11-5-2-1-3-6-11)9-14(21)20-8-4-7-12(20)10-19/h1-3,5-6,12-13H,4,7-10,19H2
InChIKeyWWSDCAXZFCORFV-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.67
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one (PubChem CID 119632680) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
PubChem CID119632680
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
SMILESNCC1CCCN1C(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)13(11-5-2-1-3-6-11)9-14(21)20-8-4-7-12(20)10-19/h1-3,5-6,12-13H,4,7-10,19H2
InChIKeyWWSDCAXZFCORFV-UHFFFAOYSA-N
XLogP2.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid
CID 124701197
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119632606
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119466508
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124688404
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one (CID 119632680) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one is NCC1CCCN1C(=O)CC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The InChIKey is WWSDCAXZFCORFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c16-15(17,18)13(11-5-2-1-3-6-11)9-14(21)20-8-4-7-12(20)10-19/h1-3,5-6,12-13H,4,7-10,19H2.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one has a molecular weight of 300.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one is sourced from PubChem (CID 119632680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).