2-phenylsulfanyl-5-(trifluoromethyl)aniline

C13H10F3NS — CID 12590363

IUPAC2-phenylsulfanyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8H,17H2
InChIKeyZCXKHYUBKCKFQD-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.44
Rot. Bonds2

About 2-phenylsulfanyl-5-(trifluoromethyl)aniline

2-phenylsulfanyl-5-(trifluoromethyl)aniline (PubChem CID 12590363) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-phenylsulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-phenylsulfanyl-5-(trifluoromethyl)aniline
PubChem CID12590363
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name2-phenylsulfanyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8H,17H2
InChIKeyZCXKHYUBKCKFQD-UHFFFAOYSA-N
XLogP4.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.44
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 2-phenylsulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-phenylsulfanyl-5-(trifluoromethyl)aniline (CID 12590363) is 2-phenylsulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-phenylsulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-phenylsulfanyl-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is ZCXKHYUBKCKFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8H,17H2.
What are the key properties of 2-phenylsulfanyl-5-(trifluoromethyl)aniline?
2-phenylsulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 269.29 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 12590363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).