2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide

C16H15F3N2OS — CID 16640960

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H15F3N2OS/c1-21(2)15(22)11-5-3-4-6-13(11)23-14-8-7-10(9-12(14)20)16(17,18)19/h3-9H,20H2,1-2H3
InChIKeyXZRBZNOVXLUNFO-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.14
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide (PubChem CID 16640960) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide
PubChem CID16640960
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H15F3N2OS/c1-21(2)15(22)11-5-3-4-6-13(11)23-14-8-7-10(9-12(14)20)16(17,18)19/h3-9H,20H2,1-2H3
InChIKeyXZRBZNOVXLUNFO-UHFFFAOYSA-N
XLogP4.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
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 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide (CID 16640960) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide?
The InChIKey is XZRBZNOVXLUNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c1-21(2)15(22)11-5-3-4-6-13(11)23-14-8-7-10(9-12(14)20)16(17,18)19/h3-9H,20H2,1-2H3.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide has a molecular weight of 340.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 16640960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).