1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone

C11H13F3N2OS — CID 114187363

IUPAC1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCCSC(F)(F)F)ccc1N
InChIInChI=1S/C11H13F3N2OS/c1-7(17)9-6-8(2-3-10(9)15)16-4-5-18-11(12,13)14/h2-3,6,16H,4-5,15H2,1H3
InChIKeyRDFSHXYPRZGMGT-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.14
Rot. Bonds5

About 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone

1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone (PubChem CID 114187363) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
PubChem CID114187363
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCCSC(F)(F)F)ccc1N
InChIInChI=1S/C11H13F3N2OS/c1-7(17)9-6-8(2-3-10(9)15)16-4-5-18-11(12,13)14/h2-3,6,16H,4-5,15H2,1H3
InChIKeyRDFSHXYPRZGMGT-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone
CID 104612845
4-(3-acetyl-4-aminoanilino)butanamide
CID 113432981
1-[2-amino-5-(3-methylbutylamino)phenyl]ethanone
CID 104612208
2-(trifluoromethyl)-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 106426395
2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 114187380
3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
CID 104613081
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
1-[2-amino-5-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182377
2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 115521848
3-(3-acetyl-4-aminoanilino)-N-cyclopropylpropanamide
CID 104612970
4-amino-N-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]benzamide
CID 106426373
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone (CID 114187363) is 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone is CC(=O)c1cc(NCCSC(F)(F)F)ccc1N.
What is the InChIKey of 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone?
The InChIKey is RDFSHXYPRZGMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-7(17)9-6-8(2-3-10(9)15)16-4-5-18-11(12,13)14/h2-3,6,16H,4-5,15H2,1H3.
What are the key properties of 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone?
1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone has a molecular weight of 278.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone is sourced from PubChem (CID 114187363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).