2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline

C10H12F2N2O4S — CID 103828624

IUPAC2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
SMILESCC(CS(C)(=O)=O)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12F2N2O4S/c1-6(5-19(2,17)18)13-10-8(11)3-7(14(15)16)4-9(10)12/h3-4,6,13H,5H2,1-2H3
InChIKeyWCZWFXQBRBAUPJ-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.72
Rot. Bonds5

About 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline

2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline (PubChem CID 103828624) has the molecular formula C10H12F2N2O4S and a molecular weight of 294.28 g/mol. Its IUPAC name is 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
PubChem CID103828624
Molecular FormulaC10H12F2N2O4S
Molecular Weight294.28 g/mol
Exact Mass294.05
IUPAC Name2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
SMILESCC(CS(C)(=O)=O)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12F2N2O4S/c1-6(5-19(2,17)18)13-10-8(11)3-7(14(15)16)4-9(10)12/h3-4,6,13H,5H2,1-2H3
InChIKeyWCZWFXQBRBAUPJ-UHFFFAOYSA-N
XLogP1.72
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.72
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 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline 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

4-bromo-2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 65467956
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
CID 103828692
2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
2-(2,6-difluoro-4-nitroanilino)-N-ethylpropanamide
CID 103828384
2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 103943095
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline (CID 103828624) is 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline is CC(CS(C)(=O)=O)Nc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
The InChIKey is WCZWFXQBRBAUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O4S/c1-6(5-19(2,17)18)13-10-8(11)3-7(14(15)16)4-9(10)12/h3-4,6,13H,5H2,1-2H3.
What are the key properties of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline has a molecular weight of 294.28 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline is sourced from PubChem (CID 103828624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).