1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol

C16H15F3N2O5S — CID 133375930

IUPAC1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
SMILESCc1cccc(C(O)CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O5S/c1-10-3-2-4-11(7-10)15(22)9-20-13-6-5-12(8-14(13)21(23)24)27(25,26)16(17,18)19/h2-8,15,20,22H,9H2,1H3
InChIKeyHIJXXNSNSOJWOV-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.34
Rot. Bonds6

About 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol

1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol (PubChem CID 133375930) has the molecular formula C16H15F3N2O5S and a molecular weight of 404.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
PubChem CID133375930
Molecular FormulaC16H15F3N2O5S
Molecular Weight404.37 g/mol
Exact Mass404.07
IUPAC Name1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
SMILESCc1cccc(C(O)CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O5S/c1-10-3-2-4-11(7-10)15(22)9-20-13-6-5-12(8-14(13)21(23)24)27(25,26)16(17,18)19/h2-8,15,20,22H,9H2,1H3
InChIKeyHIJXXNSNSOJWOV-UHFFFAOYSA-N
XLogP3.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133375929
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 133375805
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55680961
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol
CID 133375916
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
6-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methylpyridine-3-sulfonamide
CID 133375806

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol?
The IUPAC name of 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol (CID 133375930) is 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol is Cc1cccc(C(O)CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol?
The InChIKey is HIJXXNSNSOJWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5S/c1-10-3-2-4-11(7-10)15(22)9-20-13-6-5-12(8-14(13)21(23)24)27(25,26)16(17,18)19/h2-8,15,20,22H,9H2,1H3.
What are the key properties of 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol?
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol has a molecular weight of 404.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol is sourced from PubChem (CID 133375930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).