4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline

C14H11F2N3O6S — CID 133297899

IUPAC4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F2N3O6S/c15-14(16)26(24,25)11-5-6-12(13(7-11)19(22)23)17-8-9-1-3-10(4-2-9)18(20)21/h1-7,14,17H,8H2
InChIKeyFRAQOSGOBRKQIP-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.11
Rot. Bonds7

About 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline

4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 133297899) has the molecular formula C14H11F2N3O6S and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
PubChem CID133297899
Molecular FormulaC14H11F2N3O6S
Molecular Weight387.32 g/mol
Exact Mass387.03
IUPAC Name4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F2N3O6S/c15-14(16)26(24,25)11-5-6-12(13(7-11)19(22)23)17-8-9-1-3-10(4-2-9)18(20)21/h1-7,14,17H,8H2
InChIKeyFRAQOSGOBRKQIP-UHFFFAOYSA-N
XLogP3.11
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133498007
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline (CID 133297899) is 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is FRAQOSGOBRKQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O6S/c15-14(16)26(24,25)11-5-6-12(13(7-11)19(22)23)17-8-9-1-3-10(4-2-9)18(20)21/h1-7,14,17H,8H2.
What are the key properties of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline?
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 387.32 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 133297899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).