1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine

C8H15BrF3NS — CID 107859179

IUPAC1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
SMILESCC(C)C(CBr)NCCSC(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-6(2)7(5-9)13-3-4-14-8(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyGBEQRNPMHMSCAM-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.25
Rot. Bonds6

About 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine

1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine (PubChem CID 107859179) has the molecular formula C8H15BrF3NS and a molecular weight of 294.18 g/mol. Its IUPAC name is 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
PubChem CID107859179
Molecular FormulaC8H15BrF3NS
Molecular Weight294.18 g/mol
Exact Mass293.01
IUPAC Name1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
SMILESCC(C)C(CBr)NCCSC(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-6(2)7(5-9)13-3-4-14-8(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyGBEQRNPMHMSCAM-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 116615651
N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 115710768
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
(1R)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891285
(1S)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891284
N-(dicyclopropylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 115710731
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 106426996
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol
CID 116615811
2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
CID 106427205

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The IUPAC name of 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine (CID 107859179) is 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine.
What is the SMILES notation for 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The canonical SMILES for 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine is CC(C)C(CBr)NCCSC(F)(F)F.
What is the InChIKey of 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The InChIKey is GBEQRNPMHMSCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NS/c1-6(2)7(5-9)13-3-4-14-8(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine has a molecular weight of 294.18 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine is sourced from PubChem (CID 107859179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).