4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline

C14H10F6N2S — CID 22184048

IUPAC4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline
SMILESNc1ccc(Sc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F6N2S/c15-13(16,17)9-5-7(21)1-3-11(9)23-12-4-2-8(22)6-10(12)14(18,19)20/h1-6H,21-22H2
InChIKeyXNHJSCHHEBRBTP-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.04
Rot. Bonds2

About 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline

4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline (PubChem CID 22184048) has the molecular formula C14H10F6N2S and a molecular weight of 352.30 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline
PubChem CID22184048
Molecular FormulaC14H10F6N2S
Molecular Weight352.30 g/mol
Exact Mass352.05
IUPAC Name4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline
SMILESNc1ccc(Sc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F6N2S/c15-13(16,17)9-5-7(21)1-3-11(9)23-12-4-2-8(22)6-10(12)14(18,19)20/h1-6H,21-22H2
InChIKeyXNHJSCHHEBRBTP-UHFFFAOYSA-N
XLogP5.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline (CID 22184048) is 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline is Nc1ccc(Sc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline?
The InChIKey is XNHJSCHHEBRBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2S/c15-13(16,17)9-5-7(21)1-3-11(9)23-12-4-2-8(22)6-10(12)14(18,19)20/h1-6H,21-22H2.
What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline?
4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline has a molecular weight of 352.30 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 22184048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).