2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate

C12H15F3N2O5S — CID 86602208

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O5S/c1-3-9(7-22-23(2,20)21)16-10-5-4-8(12(13,14)15)6-11(10)17(18)19/h4-6,9,16H,3,7H2,1-2H3
InChIKeyAFAVSDJUIPTETH-UHFFFAOYSA-N
MW356.32 g/mol
LogP2.78
Rot. Bonds7

About 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate

2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate (PubChem CID 86602208) has the molecular formula C12H15F3N2O5S and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate
PubChem CID86602208
Molecular FormulaC12H15F3N2O5S
Molecular Weight356.32 g/mol
Exact Mass356.07
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O5S/c1-3-9(7-22-23(2,20)21)16-10-5-4-8(12(13,14)15)6-11(10)17(18)19/h4-6,9,16H,3,7H2,1-2H3
InChIKeyAFAVSDJUIPTETH-UHFFFAOYSA-N
XLogP2.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate
CID 87891543
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide
CID 133286492
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate (CID 86602208) is 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate is CCC(COS(C)(=O)=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate?
The InChIKey is AFAVSDJUIPTETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O5S/c1-3-9(7-22-23(2,20)21)16-10-5-4-8(12(13,14)15)6-11(10)17(18)19/h4-6,9,16H,3,7H2,1-2H3.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate?
2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate has a molecular weight of 356.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate is sourced from PubChem (CID 86602208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).