4-[3-(trifluoromethyl)phenyl]sulfanylaniline

C13H10F3NS — CID 2777701

IUPAC4-[3-(trifluoromethyl)phenyl]sulfanylaniline
SMILESNc1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2
InChIKeyMXBVQWHZDLNCOK-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.44
Rot. Bonds2

About 4-[3-(trifluoromethyl)phenyl]sulfanylaniline

4-[3-(trifluoromethyl)phenyl]sulfanylaniline (PubChem CID 2777701) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfanylaniline
PubChem CID2777701
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfanylaniline
SMILESNc1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2
InChIKeyMXBVQWHZDLNCOK-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 4-[3-(trifluoromethyl)phenyl]sulfanylaniline?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfanylaniline (CID 2777701) is 4-[3-(trifluoromethyl)phenyl]sulfanylaniline.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfanylaniline?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfanylaniline is Nc1ccc(Sc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfanylaniline?
The InChIKey is MXBVQWHZDLNCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfanylaniline?
4-[3-(trifluoromethyl)phenyl]sulfanylaniline 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 4-[3-(trifluoromethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 2777701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).