1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one

C16H21F3N2O — CID 119484156

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C16H21F3N2O/c1-11(15(22)21-7-6-13(9-20)10-21)8-12-2-4-14(5-3-12)16(17,18)19/h2-5,11,13H,6-10,20H2,1H3
InChIKeyWCIGDEPTMFRSSG-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.69
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 119484156) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID119484156
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C16H21F3N2O/c1-11(15(22)21-7-6-13(9-20)10-21)8-12-2-4-14(5-3-12)16(17,18)19/h2-5,11,13H,6-10,20H2,1H3
InChIKeyWCIGDEPTMFRSSG-UHFFFAOYSA-N
XLogP2.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119410179
2-methyl-1-[4-(methylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119560684
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119395730
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
1-[2-(1-aminoethyl)piperidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119435208
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119483635
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119484101

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 119484156) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one is CC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is WCIGDEPTMFRSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-11(15(22)21-7-6-13(9-20)10-21)8-12-2-4-14(5-3-12)16(17,18)19/h2-5,11,13H,6-10,20H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 314.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 119484156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).