1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride

C15H20ClF3N2O — CID 120808466

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)Cc2ccccc2C(F)(F)F)C1.Cl
InChIInChI=1S/C15H19F3N2O.ClH/c1-14(9-19)6-7-20(10-14)13(21)8-11-4-2-3-5-12(11)15(16,17)18;/h2-5H,6-10,19H2,1H3;1H
InChIKeyKAQCOEPRVHDOLH-UHFFFAOYSA-N
MW336.79 g/mol
LogP2.87
Rot. Bonds3

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride (PubChem CID 120808466) has the molecular formula C15H20ClF3N2O and a molecular weight of 336.79 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
PubChem CID120808466
Molecular FormulaC15H20ClF3N2O
Molecular Weight336.79 g/mol
Exact Mass336.12
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)Cc2ccccc2C(F)(F)F)C1.Cl
InChIInChI=1S/C15H19F3N2O.ClH/c1-14(9-19)6-7-20(10-14)13(21)8-11-4-2-3-5-12(11)15(16,17)18;/h2-5H,6-10,19H2,1H3;1H
InChIKeyKAQCOEPRVHDOLH-UHFFFAOYSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 120804939
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-quinolin-8-ylethanone
CID 120807977
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 97113303
2-methyl-9-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72939452
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone;hydrochloride
CID 120804072
[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 120777370
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one;hydrochloride
CID 120808590

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride (CID 120808466) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride is CC1(CN)CCN(C(=O)Cc2ccccc2C(F)(F)F)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The InChIKey is KAQCOEPRVHDOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O.ClH/c1-14(9-19)6-7-20(10-14)13(21)8-11-4-2-3-5-12(11)15(16,17)18;/h2-5H,6-10,19H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride has a molecular weight of 336.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 120808466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).