5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine

C17H26F3NS — CID 90210423

IUPAC5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine
SMILESCC(C)(N)CCCc1cc(SC(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26F3NS/c1-15(2,3)13-9-12(7-6-8-16(4,5)21)10-14(11-13)22-17(18,19)20/h9-11H,6-8,21H2,1-5H3
InChIKeyQKQLZMAMADNCDH-UHFFFAOYSA-N
MW333.46 g/mol
LogP5.66
Rot. Bonds5

About 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine

5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine (PubChem CID 90210423) has the molecular formula C17H26F3NS and a molecular weight of 333.46 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine
PubChem CID90210423
Molecular FormulaC17H26F3NS
Molecular Weight333.46 g/mol
Exact Mass333.17
IUPAC Name5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine
SMILESCC(C)(N)CCCc1cc(SC(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26F3NS/c1-15(2,3)13-9-12(7-6-8-16(4,5)21)10-14(11-13)22-17(18,19)20/h9-11H,6-8,21H2,1-5H3
InChIKeyQKQLZMAMADNCDH-UHFFFAOYSA-N
XLogP5.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine?
The IUPAC name of 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine (CID 90210423) is 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine.
What is the SMILES notation for 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine?
The canonical SMILES for 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine is CC(C)(N)CCCc1cc(SC(F)(F)F)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine?
The InChIKey is QKQLZMAMADNCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NS/c1-15(2,3)13-9-12(7-6-8-16(4,5)21)10-14(11-13)22-17(18,19)20/h9-11H,6-8,21H2,1-5H3.
What are the key properties of 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine?
5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine has a molecular weight of 333.46 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-2-methylpentan-2-amine is sourced from PubChem (CID 90210423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).