N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline

C15H12F4N2O4S — CID 5144454

IUPACN-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline
SMILESCc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)C(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F4N2O4S/c1-9-2-4-10(5-3-9)20-12-7-6-11(8-13(12)21(22)23)26(24,25)15(18,19)14(16)17/h2-8,14,20H,1H3
InChIKeyIBDIPERALKKVMK-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.28
Rot. Bonds6

About N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline

N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline (PubChem CID 5144454) has the molecular formula C15H12F4N2O4S and a molecular weight of 392.33 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline
PubChem CID5144454
Molecular FormulaC15H12F4N2O4S
Molecular Weight392.33 g/mol
Exact Mass392.05
IUPAC NameN-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline
SMILESCc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)C(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F4N2O4S/c1-9-2-4-10(5-3-9)20-12-7-6-11(8-13(12)21(22)23)26(24,25)15(18,19)14(16)17/h2-8,14,20H,1H3
InChIKeyIBDIPERALKKVMK-UHFFFAOYSA-N
XLogP4.28
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline
CID 133315910
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
1-[4-(4-methyl-2-nitroanilino)phenyl]ethanol
CID 141052687
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline?
The IUPAC name of N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline (CID 5144454) is N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline.
What is the SMILES notation for N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline?
The canonical SMILES for N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline is Cc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)C(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline?
The InChIKey is IBDIPERALKKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O4S/c1-9-2-4-10(5-3-9)20-12-7-6-11(8-13(12)21(22)23)26(24,25)15(18,19)14(16)17/h2-8,14,20H,1H3.
What are the key properties of N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline?
N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline has a molecular weight of 392.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline is sourced from PubChem (CID 5144454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).