4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine

C16H24F3NS — CID 90210393

IUPAC4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine
SMILESCC(CCN)Cc1cc(SC(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24F3NS/c1-11(5-6-20)7-12-8-13(15(2,3)4)10-14(9-12)21-16(17,18)19/h8-11H,5-7,20H2,1-4H3
InChIKeyBTTKXKGHARNXAF-UHFFFAOYSA-N
MW319.44 g/mol
LogP5.12
Rot. Bonds5

About 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine

4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine (PubChem CID 90210393) has the molecular formula C16H24F3NS and a molecular weight of 319.44 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine
PubChem CID90210393
Molecular FormulaC16H24F3NS
Molecular Weight319.44 g/mol
Exact Mass319.16
IUPAC Name4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine
SMILESCC(CCN)Cc1cc(SC(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24F3NS/c1-11(5-6-20)7-12-8-13(15(2,3)4)10-14(9-12)21-16(17,18)19/h8-11H,5-7,20H2,1-4H3
InChIKeyBTTKXKGHARNXAF-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine (CID 90210393) is 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine is CC(CCN)Cc1cc(SC(F)(F)F)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is BTTKXKGHARNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NS/c1-11(5-6-20)7-12-8-13(15(2,3)4)10-14(9-12)21-16(17,18)19/h8-11H,5-7,20H2,1-4H3.
What are the key properties of 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine?
4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 319.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 90210393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).