4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline

C16H16F2N2O4S — CID 133297569

IUPAC4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H16F2N2O4S/c1-10-3-4-12(11(2)7-10)9-19-14-6-5-13(8-15(14)20(21)22)25(23,24)16(17)18/h3-8,16,19H,9H2,1-2H3
InChIKeyQNHHOQKNZYITSQ-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.82
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline

4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline (PubChem CID 133297569) has the molecular formula C16H16F2N2O4S and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
PubChem CID133297569
Molecular FormulaC16H16F2N2O4S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H16F2N2O4S/c1-10-3-4-12(11(2)7-10)9-19-14-6-5-13(8-15(14)20(21)22)25(23,24)16(17)18/h3-8,16,19H,9H2,1-2H3
InChIKeyQNHHOQKNZYITSQ-UHFFFAOYSA-N
XLogP3.82
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.82
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'}

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Related Compounds

4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133498007
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
2-methyl-6-[(4-methyl-2-nitroanilino)methyl]phenol
CID 115951296
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline (CID 133297569) is 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline is Cc1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline?
The InChIKey is QNHHOQKNZYITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4S/c1-10-3-4-12(11(2)7-10)9-19-14-6-5-13(8-15(14)20(21)22)25(23,24)16(17)18/h3-8,16,19H,9H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline?
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline has a molecular weight of 370.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 133297569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).