2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine

C11H22F3NS — CID 116615486

IUPAC2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCCSC(F)(F)F
InChIInChI=1S/C11H22F3NS/c1-9(2,3)8-10(4,5)15-6-7-16-11(12,13)14/h15H,6-8H2,1-5H3
InChIKeyCLZIQAJUMFGQTF-UHFFFAOYSA-N
MW257.36 g/mol
LogP4.04
Rot. Bonds5

About 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine

2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine (PubChem CID 116615486) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine.

Molecular Properties

Compound Name2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
PubChem CID116615486
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC Name2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCCSC(F)(F)F
InChIInChI=1S/C11H22F3NS/c1-9(2,3)8-10(4,5)15-6-7-16-11(12,13)14/h15H,6-8H2,1-5H3
InChIKeyCLZIQAJUMFGQTF-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 54.04
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 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
The IUPAC name of 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine (CID 116615486) is 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine.
What is the SMILES notation for 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
The canonical SMILES for 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine is CC(C)(C)CC(C)(C)NCCSC(F)(F)F.
What is the InChIKey of 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
The InChIKey is CLZIQAJUMFGQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-9(2,3)8-10(4,5)15-6-7-16-11(12,13)14/h15H,6-8H2,1-5H3.
What are the key properties of 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine has a molecular weight of 257.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine is sourced from PubChem (CID 116615486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).