1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride

C17H24ClF3N2O — CID 119648935

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CC(C)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H23F3N2O.ClH/c1-12(13-5-3-6-14(10-13)17(18,19)20)9-16(23)22-8-4-7-15(22)11-21-2;/h3,5-6,10,12,15,21H,4,7-9,11H2,1-2H3;1H
InChIKeyVLWHSBKUDHHCDY-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.83
Rot. Bonds5

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (PubChem CID 119648935) has the molecular formula C17H24ClF3N2O and a molecular weight of 364.84 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
PubChem CID119648935
Molecular FormulaC17H24ClF3N2O
Molecular Weight364.84 g/mol
Exact Mass364.15
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CC(C)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H23F3N2O.ClH/c1-12(13-5-3-6-14(10-13)17(18,19)20)9-16(23)22-8-4-7-15(22)11-21-2;/h3,5-6,10,12,15,21H,4,7-9,11H2,1-2H3;1H
InChIKeyVLWHSBKUDHHCDY-UHFFFAOYSA-N
XLogP3.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119466508
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651265
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124596058
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
N-methyl-1-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-2-yl]methanamine
CID 63249107
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119649401
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (CID 119648935) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is CNCC1CCCN1C(=O)CC(C)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The InChIKey is VLWHSBKUDHHCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O.ClH/c1-12(13-5-3-6-14(10-13)17(18,19)20)9-16(23)22-8-4-7-15(22)11-21-2;/h3,5-6,10,12,15,21H,4,7-9,11H2,1-2H3;1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride has a molecular weight of 364.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 119648935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).