2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

C12H12F6N2OS — CID 84552453

IUPAC2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESNCCSCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2OS/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)20-10(21)6-22-2-1-19/h3-5H,1-2,6,19H2,(H,20,21)
InChIKeyQXCICZOYSFZOJR-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.35
Rot. Bonds5

About 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 84552453) has the molecular formula C12H12F6N2OS and a molecular weight of 346.30 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
PubChem CID84552453
Molecular FormulaC12H12F6N2OS
Molecular Weight346.30 g/mol
Exact Mass346.06
IUPAC Name2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESNCCSCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2OS/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)20-10(21)6-22-2-1-19/h3-5H,1-2,6,19H2,(H,20,21)
InChIKeyQXCICZOYSFZOJR-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
CID 141085999
2-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)acetamide
CID 24706980
2-(3-aminopropylsulfanyl)-N-(3,5-difluorophenyl)acetamide
CID 66220054
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
4-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]butanamide
CID 65491997
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3507581
7-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]heptanamide
CID 116699799
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889737
N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 41084935
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (CID 84552453) is 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is NCCSCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The InChIKey is QXCICZOYSFZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2OS/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)20-10(21)6-22-2-1-19/h3-5H,1-2,6,19H2,(H,20,21).
What are the key properties of 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 346.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 84552453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).