3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide

C12H15F3N2O2S — CID 116628993

IUPAC3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide
SMILESCSC(C)CNC(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C12H15F3N2O2S/c1-7(20-2)6-17-11(18)8-3-4-10(9(16)5-8)19-12(13,14)15/h3-5,7H,6,16H2,1-2H3,(H,17,18)
InChIKeyLIOKGPMSWWVGOK-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.65
Rot. Bonds5

About 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide

3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide (PubChem CID 116628993) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide
PubChem CID116628993
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide
SMILESCSC(C)CNC(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C12H15F3N2O2S/c1-7(20-2)6-17-11(18)8-3-4-10(9(16)5-8)19-12(13,14)15/h3-5,7H,6,16H2,1-2H3,(H,17,18)
InChIKeyLIOKGPMSWWVGOK-UHFFFAOYSA-N
XLogP2.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
3-amino-N-(1-methylcyclopentyl)-4-(trifluoromethoxy)benzamide
CID 116628775
3-amino-N-(cyclobutylmethyl)-4-(trifluoromethoxy)benzamide
CID 116628568
3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide
CID 115759468
3-amino-N-(1-cyclopropylethyl)-4-(trifluoromethoxy)benzamide
CID 116628580
3-amino-N-(1-cyclopropylpropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628865
3-amino-N-methyl-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 116628479
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
3-amino-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63982400
3-amino-N-(1-methoxybutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628870
3-amino-N-methyl-N-(3-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628590
4-bromo-3-fluoro-N-(2-methylsulfanylpropyl)benzamide
CID 115759502

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide (CID 116628993) is 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide is CSC(C)CNC(=O)c1ccc(OC(F)(F)F)c(N)c1.
What is the InChIKey of 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is LIOKGPMSWWVGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-7(20-2)6-17-11(18)8-3-4-10(9(16)5-8)19-12(13,14)15/h3-5,7H,6,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide?
3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 308.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 116628993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).