4-tert-butylsulfanyl-2-(trifluoromethyl)aniline

C11H14F3NS — CID 13070049

IUPAC4-tert-butylsulfanyl-2-(trifluoromethyl)aniline
SMILESCC(C)(C)Sc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NS/c1-10(2,3)16-7-4-5-9(15)8(6-7)11(12,13)14/h4-6H,15H2,1-3H3
InChIKeyNHKRYWHALVVSOR-UHFFFAOYSA-N
MW249.30 g/mol
LogP4.18
Rot. Bonds1

About 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline

4-tert-butylsulfanyl-2-(trifluoromethyl)aniline (PubChem CID 13070049) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-tert-butylsulfanyl-2-(trifluoromethyl)aniline
PubChem CID13070049
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name4-tert-butylsulfanyl-2-(trifluoromethyl)aniline
SMILESCC(C)(C)Sc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NS/c1-10(2,3)16-7-4-5-9(15)8(6-7)11(12,13)14/h4-6H,15H2,1-3H3
InChIKeyNHKRYWHALVVSOR-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline (CID 13070049) is 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline is CC(C)(C)Sc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is NHKRYWHALVVSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS/c1-10(2,3)16-7-4-5-9(15)8(6-7)11(12,13)14/h4-6H,15H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline?
4-tert-butylsulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 249.30 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 13070049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).