N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

C12H12F3N3O6S — CID 18801506

IUPACN-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12F3N3O6S/c1-16(7-2-3-25(23,24)6-7)11-9(12(13,14)15)4-8(17(19)20)5-10(11)18(21)22/h4-5,7H,2-3,6H2,1H3
InChIKeyGRQIDYUDNYMNOH-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.15
Rot. Bonds4

About N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 18801506) has the molecular formula C12H12F3N3O6S and a molecular weight of 383.30 g/mol. Its IUPAC name is N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID18801506
Molecular FormulaC12H12F3N3O6S
Molecular Weight383.30 g/mol
Exact Mass383.04
IUPAC NameN-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12F3N3O6S/c1-16(7-2-3-25(23,24)6-7)11-9(12(13,14)15)4-8(17(19)20)5-10(11)18(21)22/h4-5,7H,2-3,6H2,1H3
InChIKeyGRQIDYUDNYMNOH-UHFFFAOYSA-N
XLogP2.15
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
CID 3843407
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729
(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103941559
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide
CID 20568551
2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 20551064
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 18801506) is N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is GRQIDYUDNYMNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O6S/c1-16(7-2-3-25(23,24)6-7)11-9(12(13,14)15)4-8(17(19)20)5-10(11)18(21)22/h4-5,7H,2-3,6H2,1H3.
What are the key properties of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 383.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 18801506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).