2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide

C14H19F3N2OS — CID 115987269

IUPAC2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCCC(CSC)N(C)C(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C14H19F3N2OS/c1-4-10(8-21-3)19(2)13(20)11-7-9(14(15,16)17)5-6-12(11)18/h5-7,10H,4,8,18H2,1-3H3
InChIKeyHFUJITRWBPMREX-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.50
Rot. Bonds5

About 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide

2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 115987269) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID115987269
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCCC(CSC)N(C)C(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C14H19F3N2OS/c1-4-10(8-21-3)19(2)13(20)11-7-9(14(15,16)17)5-6-12(11)18/h5-7,10H,4,8,18H2,1-3H3
InChIKeyHFUJITRWBPMREX-UHFFFAOYSA-N
XLogP3.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N,2,4-trimethyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 102705866
4-amino-3-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112659238
butan-2-yl 2-amino-5-(trifluoromethyl)benzoate
CID 66270108
2-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112551572
2-amino-N-(2-ethylbutyl)-5-(trifluoromethyl)benzamide
CID 115738184
3-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112656391
2-amino-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 114194010
2-amino-N,5-dimethyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112656503
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 112664138
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide (CID 115987269) is 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide is CCC(CSC)N(C)C(=O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is HFUJITRWBPMREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-4-10(8-21-3)19(2)13(20)11-7-9(14(15,16)17)5-6-12(11)18/h5-7,10H,4,8,18H2,1-3H3.
What are the key properties of 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 320.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 115987269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).