N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine

C8H16F3NS — CID 62579251

IUPACN-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine
SMILESCCC(C)SCCNCC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-3-7(2)13-5-4-12-6-8(9,10)11/h7,12H,3-6H2,1-2H3
InChIKeyBJQSRGJHBNQVNP-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.67
Rot. Bonds6

About N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine

N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine (PubChem CID 62579251) has the molecular formula C8H16F3NS and a molecular weight of 215.28 g/mol. Its IUPAC name is N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine
PubChem CID62579251
Molecular FormulaC8H16F3NS
Molecular Weight215.28 g/mol
Exact Mass215.10
IUPAC NameN-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine
SMILESCCC(C)SCCNCC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-3-7(2)13-5-4-12-6-8(9,10)11/h7,12H,3-6H2,1-2H3
InChIKeyBJQSRGJHBNQVNP-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.67
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

N-(2-butan-2-ylsulfanylethyl)propan-1-amine
CID 61385679
N-(2-butan-2-ylsulfanylethyl)prop-2-en-1-amine
CID 62577346
N-(2-butan-2-ylsulfanylethyl)pentan-1-amine
CID 62576318
2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine
CID 107757717
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187
2,2,2-trifluoro-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106513185
4-butan-2-ylsulfanyl-N-propylbutan-2-amine
CID 64614458
1-butan-2-ylsulfanylbutane
CID 525455
4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine
CID 62576731
N-[2-(2-butoxyethoxy)ethyl]-2,2,2-trifluoroethanamine
CID 62598152
N-(2,3-dimethylbutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 79261802
N-ethyl-2,2,2-trifluoroethanamine
CID 12769779

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine (CID 62579251) is N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine is CCC(C)SCCNCC(F)(F)F.
What is the InChIKey of N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine?
The InChIKey is BJQSRGJHBNQVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NS/c1-3-7(2)13-5-4-12-6-8(9,10)11/h7,12H,3-6H2,1-2H3.
What are the key properties of N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine?
N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine has a molecular weight of 215.28 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62579251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).