3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol

C8H16F3NOS — CID 116615651

IUPAC3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
SMILESCC(C)C(CO)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(2)7(5-13)12-3-4-14-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3
InChIKeyFZBKBNZVILYMHZ-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.85
Rot. Bonds6

About 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol

3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol (PubChem CID 116615651) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
PubChem CID116615651
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
SMILESCC(C)C(CO)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(2)7(5-13)12-3-4-14-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3
InChIKeyFZBKBNZVILYMHZ-UHFFFAOYSA-N
XLogP1.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
CID 107859179
(2S)-3-methyl-2-(propylamino)butan-1-ol
CID 79254888
N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 115710768
3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol
CID 116615811
(2S)-2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutan-1-ol
CID 79355054
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
(1R)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891285
(1S)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891284
(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol
CID 125480523
(2S)-3-methyl-2-(octylamino)butan-1-ol
CID 79248963
2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
CID 116616739

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol (CID 116615651) is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol is CC(C)C(CO)NCCSC(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The InChIKey is FZBKBNZVILYMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-6(2)7(5-13)12-3-4-14-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol has a molecular weight of 231.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol is sourced from PubChem (CID 116615651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).