4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline

C14H10F4N2O4S — CID 133283796

IUPAC4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H10F4N2O4S/c15-10-3-6-12(13(7-10)25(23,24)14(16,17)18)19-8-9-1-4-11(5-2-9)20(21)22/h1-7,19H,8H2
InChIKeyXSKIEPFJVYPYJA-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.64
Rot. Bonds5

About 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 133283796) has the molecular formula C14H10F4N2O4S and a molecular weight of 378.30 g/mol. Its IUPAC name is 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID133283796
Molecular FormulaC14H10F4N2O4S
Molecular Weight378.30 g/mol
Exact Mass378.03
IUPAC Name4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H10F4N2O4S/c15-10-3-6-12(13(7-10)25(23,24)14(16,17)18)19-8-9-1-4-11(5-2-9)20(21)22/h1-7,19H,8H2
InChIKeyXSKIEPFJVYPYJA-UHFFFAOYSA-N
XLogP3.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.64
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'}

Analyze 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 62892667
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene
CID 133283309
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
4-fluoro-N-prop-2-enyl-2-(trifluoromethylsulfonyl)aniline
CID 62866721
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline (CID 133283796) is 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline is O=[N+]([O-])c1ccc(CNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is XSKIEPFJVYPYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O4S/c15-10-3-6-12(13(7-10)25(23,24)14(16,17)18)19-8-9-1-4-11(5-2-9)20(21)22/h1-7,19H,8H2.
What are the key properties of 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 378.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133283796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).