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

C13H17F3N2OS — CID 43247403

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-3-18(4-2)12(19)8-20-11-6-5-9(7-10(11)17)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3
InChIKeyIZNHWBCCBOGOQI-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.25
Rot. Bonds5

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

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide (PubChem CID 43247403) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
PubChem CID43247403
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-3-18(4-2)12(19)8-20-11-6-5-9(7-10(11)17)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3
InChIKeyIZNHWBCCBOGOQI-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 43247392
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
2-(2-amino-4-iodophenyl)sulfanyl-N,N-diethylacetamide
CID 114233313
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43251162
2-(2-amino-4,5-difluorophenyl)sulfanyl-N,N-diethylacetamide
CID 112751943
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-carbamoylacetamide
CID 43247407
methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate
CID 43251143
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide
CID 43247404
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
CID 114233327

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide (CID 43247403) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide?
The InChIKey is IZNHWBCCBOGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-3-18(4-2)12(19)8-20-11-6-5-9(7-10(11)17)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide has a molecular weight of 306.35 g/mol, XLogP of 3.25, 5 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-diethylacetamide is sourced from PubChem (CID 43247403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).