3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline

C15H14F3NS2 — CID 79128230

IUPAC3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
SMILESNc1cccc(SCCSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3NS2/c16-15(17,18)11-3-1-5-13(9-11)20-7-8-21-14-6-2-4-12(19)10-14/h1-6,9-10H,7-8,19H2
InChIKeyAOFNXMMNFWNQKB-UHFFFAOYSA-N
MW329.41 g/mol
LogP5.17
Rot. Bonds5

About 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline

3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline (PubChem CID 79128230) has the molecular formula C15H14F3NS2 and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
PubChem CID79128230
Molecular FormulaC15H14F3NS2
Molecular Weight329.41 g/mol
Exact Mass329.05
IUPAC Name3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
SMILESNc1cccc(SCCSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3NS2/c16-15(17,18)11-3-1-5-13(9-11)20-7-8-21-14-6-2-4-12(19)10-14/h1-6,9-10H,7-8,19H2
InChIKeyAOFNXMMNFWNQKB-UHFFFAOYSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
3-(3,3-difluorobutylsulfanyl)aniline
CID 84683028
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66225210
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
3-(2-fluoro-2-methylpropyl)sulfanylaniline
CID 84669013
aniline;3-(trifluoromethyl)aniline
CID 160634583
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate
CID 173393479

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline?
The IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline (CID 79128230) is 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline is Nc1cccc(SCCSc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline?
The InChIKey is AOFNXMMNFWNQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS2/c16-15(17,18)11-3-1-5-13(9-11)20-7-8-21-14-6-2-4-12(19)10-14/h1-6,9-10H,7-8,19H2.
What are the key properties of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline?
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline has a molecular weight of 329.41 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline is sourced from PubChem (CID 79128230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).