[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride

C13H16ClF3N2OS — CID 119485486

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C13H15F3N2OS.ClH/c14-13(15,16)20-11-3-1-10(2-4-11)12(19)18-6-5-9(7-17)8-18;/h1-4,9H,5-8,17H2;1H
InChIKeyMCGNGMXKHABMFL-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.14
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride (PubChem CID 119485486) has the molecular formula C13H16ClF3N2OS and a molecular weight of 340.80 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
PubChem CID119485486
Molecular FormulaC13H16ClF3N2OS
Molecular Weight340.80 g/mol
Exact Mass340.06
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C13H15F3N2OS.ClH/c14-13(15,16)20-11-3-1-10(2-4-11)12(19)18-6-5-9(7-17)8-18;/h1-4,9H,5-8,17H2;1H
InChIKeyMCGNGMXKHABMFL-UHFFFAOYSA-N
XLogP3.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119397113
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481003
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119483399
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[3-(methylamino)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 119491013
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97350653

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride (CID 119485486) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride is Cl.NCC1CCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The InChIKey is MCGNGMXKHABMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS.ClH/c14-13(15,16)20-11-3-1-10(2-4-11)12(19)18-6-5-9(7-17)8-18;/h1-4,9H,5-8,17H2;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride has a molecular weight of 340.80 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119485486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).