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

C14H10F6N2S — CID 54086798

IUPAC3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline
SMILESNc1cccc(Sc2cccc(N)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H10F6N2S/c15-13(16,17)11-7(21)3-1-5-9(11)23-10-6-2-4-8(22)12(10)14(18,19)20/h1-6H,21-22H2
InChIKeyMRBJOVJAJFFGIM-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.04
Rot. Bonds2

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

3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline (PubChem CID 54086798) has the molecular formula C14H10F6N2S and a molecular weight of 352.30 g/mol. Its IUPAC name is 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline
PubChem CID54086798
Molecular FormulaC14H10F6N2S
Molecular Weight352.30 g/mol
Exact Mass352.05
IUPAC Name3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline
SMILESNc1cccc(Sc2cccc(N)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H10F6N2S/c15-13(16,17)11-7(21)3-1-5-9(11)23-10-6-2-4-8(22)12(10)14(18,19)20/h1-6H,21-22H2
InChIKeyMRBJOVJAJFFGIM-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 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline (CID 54086798) is 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline is Nc1cccc(Sc2cccc(N)c2C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is MRBJOVJAJFFGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2S/c15-13(16,17)11-7(21)3-1-5-9(11)23-10-6-2-4-8(22)12(10)14(18,19)20/h1-6H,21-22H2.
What are the key properties of 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline?
3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(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 3-[3-amino-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 54086798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).