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

C11H22F3NS — CID 102905520

IUPAC3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)C(CNCCSC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3NS/c1-8(2)10(9(3)4)7-15-5-6-16-11(12,13)14/h8-10,15H,5-7H2,1-4H3
InChIKeyJRNOIVVFWJTPND-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.76
Rot. Bonds7

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

3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (PubChem CID 102905520) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
PubChem CID102905520
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC Name3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)C(CNCCSC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3NS/c1-8(2)10(9(3)4)7-15-5-6-16-11(12,13)14/h8-10,15H,5-7H2,1-4H3
InChIKeyJRNOIVVFWJTPND-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (CID 102905520) is 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is CC(C)C(CNCCSC(F)(F)F)C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The InChIKey is JRNOIVVFWJTPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-8(2)10(9(3)4)7-15-5-6-16-11(12,13)14/h8-10,15H,5-7H2,1-4H3.
What are the key properties of 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine has a molecular weight of 257.36 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 102905520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).