N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide

C11H13F3N2OS — CID 43251149

IUPACN-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2OS/c1-7(17)16-4-5-18-10-3-2-8(6-9(10)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeyXLJGIWYQWNWLRA-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.52
Rot. Bonds4

About N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide

N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide (PubChem CID 43251149) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
PubChem CID43251149
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC NameN-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2OS/c1-7(17)16-4-5-18-10-3-2-8(6-9(10)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeyXLJGIWYQWNWLRA-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one
CID 2737092
(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 58425787
N,N-diethyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 798048
N-ethyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2897367
N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2973011
2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(propan-2-yl)acetamide
CID 3149579
2-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 3774216
2-Methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 16228016
3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
CID 142623292
Benzenamine, 2-(ethylthio)-5-(trifluoromethyl)-
CID 20388476
5-Methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 43302790
N-isopropyl[(S)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 693717

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide (CID 43251149) is N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide is CC(=O)NCCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide?
The InChIKey is XLJGIWYQWNWLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-7(17)16-4-5-18-10-3-2-8(6-9(10)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17).
What are the key properties of N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide?
N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide has a molecular weight of 278.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide is sourced from PubChem (CID 43251149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).