2-butylsulfanyl-6-(trifluoromethyl)aniline

C11H14F3NS — CID 174334517

IUPAC2-butylsulfanyl-6-(trifluoromethyl)aniline
SMILESCCCCSc1cccc(C(F)(F)F)c1N
InChIInChI=1S/C11H14F3NS/c1-2-3-7-16-9-6-4-5-8(10(9)15)11(12,13)14/h4-6H,2-3,7,15H2,1H3
InChIKeyQEAMOCHPHMFGGD-UHFFFAOYSA-N
MW249.30 g/mol
LogP4.18
Rot. Bonds4

About 2-butylsulfanyl-6-(trifluoromethyl)aniline

2-butylsulfanyl-6-(trifluoromethyl)aniline (PubChem CID 174334517) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-butylsulfanyl-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-butylsulfanyl-6-(trifluoromethyl)aniline
PubChem CID174334517
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name2-butylsulfanyl-6-(trifluoromethyl)aniline
SMILESCCCCSc1cccc(C(F)(F)F)c1N
InChIInChI=1S/C11H14F3NS/c1-2-3-7-16-9-6-4-5-8(10(9)15)11(12,13)14/h4-6H,2-3,7,15H2,1H3
InChIKeyQEAMOCHPHMFGGD-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-(trifluoromethyl)aniline?
The IUPAC name of 2-butylsulfanyl-6-(trifluoromethyl)aniline (CID 174334517) is 2-butylsulfanyl-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-butylsulfanyl-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-butylsulfanyl-6-(trifluoromethyl)aniline is CCCCSc1cccc(C(F)(F)F)c1N.
What is the InChIKey of 2-butylsulfanyl-6-(trifluoromethyl)aniline?
The InChIKey is QEAMOCHPHMFGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS/c1-2-3-7-16-9-6-4-5-8(10(9)15)11(12,13)14/h4-6H,2-3,7,15H2,1H3.
What are the key properties of 2-butylsulfanyl-6-(trifluoromethyl)aniline?
2-butylsulfanyl-6-(trifluoromethyl)aniline has a molecular weight of 249.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 174334517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).