N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline

C11H13F3N2O4S — CID 64644384

IUPACN-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4S/c1-7(6-21(2,19)20)15-8-3-4-10(16(17)18)9(5-8)11(12,13)14/h3-5,7,15H,6H2,1-2H3
InChIKeyPDERFQQPLKNTBL-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.46
Rot. Bonds5

About N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline

N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 64644384) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID64644384
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4S/c1-7(6-21(2,19)20)15-8-3-4-10(16(17)18)9(5-8)11(12,13)14/h3-5,7,15H,6H2,1-2H3
InChIKeyPDERFQQPLKNTBL-UHFFFAOYSA-N
XLogP2.46
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.46
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

N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 64628921
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
CID 79767381
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline (CID 64644384) is N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline is CC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is PDERFQQPLKNTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-7(6-21(2,19)20)15-8-3-4-10(16(17)18)9(5-8)11(12,13)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 326.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 64644384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).