2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine

C9H18F3NS — CID 107757717

IUPAC2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine
SMILESCC(C)CCSCCNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-8(2)3-5-14-6-4-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyUQAVLODZLRPXEO-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.92
Rot. Bonds7

About 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine (PubChem CID 107757717) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine
PubChem CID107757717
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine
SMILESCC(C)CCSCCNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-8(2)3-5-14-6-4-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyUQAVLODZLRPXEO-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
N-(7-methyloctyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 114004195
N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 62579251
N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine
CID 107757705
N-(2-ethylsulfanylethyl)-2,2,3,3-tetrafluoropropan-1-amine
CID 103529596
N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine
CID 107757742
2,6-dimethyl-N-(2,2,2-trifluoroethyl)heptan-1-amine
CID 114899374
N-tert-butyl-4-(3-methylbutylsulfanyl)butan-1-amine
CID 107757723
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
N-(2,3-dimethylbutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 79261802
4-methyl-N-[2-(2-methylpropylsulfanyl)ethyl]pentan-1-amine
CID 62579266
N-(2-cyclopentylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 63115831

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine (CID 107757717) is 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine is CC(C)CCSCCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine?
The InChIKey is UQAVLODZLRPXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-8(2)3-5-14-6-4-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine has a molecular weight of 229.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 107757717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).