N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide

C12H13F3N2O2S — CID 42959299

IUPACN-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c1-7(20-12(13,14)15)11(19)17-10-5-3-9(4-6-10)16-8(2)18/h3-7H,1-2H3,(H,16,18)(H,17,19)
InChIKeyJHLKYXKAUZOXMI-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.22
Rot. Bonds4

About N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide

N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide (PubChem CID 42959299) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide
PubChem CID42959299
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC NameN-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c1-7(20-12(13,14)15)11(19)17-10-5-3-9(4-6-10)16-8(2)18/h3-7H,1-2H3,(H,16,18)(H,17,19)
InChIKeyJHLKYXKAUZOXMI-UHFFFAOYSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)propanamide
CID 169302914
N-(4-acetamidophenyl)-2-aminopropanamide;hydrochloride
CID 119261426
2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 22783012
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
(2S)-N-(4-acetamidophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055622
(2S)-N-(4-acetamidophenyl)-2-cyclopentylsulfanylpropanamide
CID 7395629
(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
(2S)-N-(4-acetamidophenyl)-2-(2,4,6-trimethylphenyl)sulfanylpropanamide
CID 25496828
(2R)-N-(1,3,4-thiadiazol-2-yl)-2-(trifluoromethylsulfanyl)propanamide
CID 51726125
(2R)-N-(4-acetamidophenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7847766

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide (CID 42959299) is N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide is CC(=O)Nc1ccc(NC(=O)C(C)SC(F)(F)F)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide?
The InChIKey is JHLKYXKAUZOXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-7(20-12(13,14)15)11(19)17-10-5-3-9(4-6-10)16-8(2)18/h3-7H,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide?
N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide has a molecular weight of 306.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide is sourced from PubChem (CID 42959299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).