ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine

C19H33F4N3S — CID 143151525

IUPACethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine
SMILESCC.CNSCC(F)(F)F.N[C@@H](CCN1CCCC1)Cc1ccccc1F
InChIInChI=1S/C14H21FN2.C3H6F3NS.C2H6/c15-14-6-2-1-5-12(14)11-13(16)7-10-17-8-3-4-9-17;1-7-8-2-3(4,5)6;1-2/h1-2,5-6,13H,3-4,7-11,16H2;7H,2H2,1H3;1-2H3/t13-;;/m0../s1
InChIKeyIKXASEJYLVJKQU-GXKRWWSZSA-N
MW411.55 g/mol
LogP4.62
Rot. Bonds7

About ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine

ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine (PubChem CID 143151525) has the molecular formula C19H33F4N3S and a molecular weight of 411.55 g/mol. Its IUPAC name is ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine.

Molecular Properties

Compound Nameethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine
PubChem CID143151525
Molecular FormulaC19H33F4N3S
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Nameethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine
SMILESCC.CNSCC(F)(F)F.N[C@@H](CCN1CCCC1)Cc1ccccc1F
InChIInChI=1S/C14H21FN2.C3H6F3NS.C2H6/c15-14-6-2-1-5-12(14)11-13(16)7-10-17-8-3-4-9-17;1-7-8-2-3(4,5)6;1-2/h1-2,5-6,13H,3-4,7-11,16H2;7H,2H2,1H3;1-2H3/t13-;;/m0../s1
InChIKeyIKXASEJYLVJKQU-GXKRWWSZSA-N
XLogP4.62
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-fluoro-2-methylbutane;1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;methoxymethane
CID 143151553
(2R)-4-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)butan-2-amine
CID 143151502
1-(2-fluorophenyl)-4-[(2R)-2-methylpyrrolidin-1-yl]butan-2-amine
CID 143151495
1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627776
4-cyclopentyl-1-(2-fluorophenyl)butan-2-amine
CID 61080006
ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine
CID 143151480
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidine-2-carboxamide
CID 69136155
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
3-(azepan-1-yl)-1-(2-fluorophenyl)-N-methylpropan-1-amine
CID 62644958
(2R)-1-(2-fluorophenyl)-4-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]butan-2-amine
CID 143290721
3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 79051510
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110617982

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine?
The IUPAC name of ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine (CID 143151525) is ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine.
What is the SMILES notation for ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine?
The canonical SMILES for ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine is CC.CNSCC(F)(F)F.N[C@@H](CCN1CCCC1)Cc1ccccc1F.
What is the InChIKey of ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine?
The InChIKey is IKXASEJYLVJKQU-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H21FN2.C3H6F3NS.C2H6/c15-14-6-2-1-5-12(14)11-13(16)7-10-17-8-3-4-9-17;1-7-8-2-3(4,5)6;1-2/h1-2,5-6,13H,3-4,7-11,16H2;7H,2H2,1H3;1-2H3/t13-;;/m0../s1.
What are the key properties of ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine?
ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine has a molecular weight of 411.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine is sourced from PubChem (CID 143151525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).