2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine

C14H19F3N2S — CID 61225963

IUPAC2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
SMILESCC1CCN(C(CN)c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C14H19F3N2S/c1-10-6-7-19(9-10)13(8-18)11-2-4-12(5-3-11)20-14(15,16)17/h2-5,10,13H,6-9,18H2,1H3
InChIKeyNJNWEGLHOYTMHR-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.64
Rot. Bonds4

About 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine

2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine (PubChem CID 61225963) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
PubChem CID61225963
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
SMILESCC1CCN(C(CN)c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C14H19F3N2S/c1-10-6-7-19(9-10)13(8-18)11-2-4-12(5-3-11)20-14(15,16)17/h2-5,10,13H,6-9,18H2,1H3
InChIKeyNJNWEGLHOYTMHR-UHFFFAOYSA-N
XLogP3.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenyl)-2-(3-methylpyrrolidin-1-yl)ethanamine
CID 61224408
2-(3,4-difluorophenyl)-2-(3-methylpyrrolidin-1-yl)ethanamine
CID 61225182
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 61419553
2-(furan-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanamine
CID 63208703
2-(4-tert-butylphenyl)-2-(4-methylpiperidin-1-yl)ethanamine
CID 16642740
(2R)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanamine
CID 9160808
2-(3-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethanamine
CID 16793952
2-(4-fluoro-2-methylphenyl)-2-(3-methylpyrrolidin-1-yl)ethanamine
CID 62134804
2-(2,3-difluorophenyl)-2-(3-methylpyrrolidin-1-yl)ethanamine
CID 63669105
2-(3,4-dimethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
CID 63605581
2-(4-tert-butylphenyl)-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 43081261
1-[(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butyl]piperazine
CID 171170580

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine (CID 61225963) is 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine is CC1CCN(C(CN)c2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The InChIKey is NJNWEGLHOYTMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c1-10-6-7-19(9-10)13(8-18)11-2-4-12(5-3-11)20-14(15,16)17/h2-5,10,13H,6-9,18H2,1H3.
What are the key properties of 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine has a molecular weight of 304.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 61225963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).