1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine

C12H15F3N2O2S — CID 43648523

IUPAC1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCN(c1ccc(C(F)(F)F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15F3N2O2S/c1-17(9-4-5-20(18,19)7-9)11-3-2-8(6-10(11)16)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyOJDUJHDLVIYQNV-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.91
Rot. Bonds2

About 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine

1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 43648523) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID43648523
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCN(c1ccc(C(F)(F)F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15F3N2O2S/c1-17(9-4-5-20(18,19)7-9)11-3-2-8(6-10(11)16)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyOJDUJHDLVIYQNV-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735561
1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63599419
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787
6-amino-7-[(1,1-dioxothiolan-3-yl)-methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43648549
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine (CID 43648523) is 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine is CN(c1ccc(C(F)(F)F)cc1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is OJDUJHDLVIYQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-17(9-4-5-20(18,19)7-9)11-3-2-8(6-10(11)16)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3.
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 308.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 43648523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).