2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline

C10H12F2N2O4S — CID 62532304

IUPAC2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
SMILESCS(=O)(=O)CCCNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H12F2N2O4S/c1-19(17,18)6-2-5-13-10-8(14(15)16)4-3-7(11)9(10)12/h3-4,13H,2,5-6H2,1H3
InChIKeyHVWAOQYQWDUZGY-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.72
Rot. Bonds6

About 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline

2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline (PubChem CID 62532304) has the molecular formula C10H12F2N2O4S and a molecular weight of 294.28 g/mol. Its IUPAC name is 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline.

Molecular Properties

Compound Name2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
PubChem CID62532304
Molecular FormulaC10H12F2N2O4S
Molecular Weight294.28 g/mol
Exact Mass294.05
IUPAC Name2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
SMILESCS(=O)(=O)CCCNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H12F2N2O4S/c1-19(17,18)6-2-5-13-10-8(14(15)16)4-3-7(11)9(10)12/h3-4,13H,2,5-6H2,1H3
InChIKeyHVWAOQYQWDUZGY-UHFFFAOYSA-N
XLogP1.72
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
CID 55086018
4-(2,3-difluoro-6-nitroanilino)butan-1-ol
CID 106842471
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
3-(2,3-difluoro-6-nitroanilino)-N-ethylpropanamide
CID 113410718
2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
CID 62532646
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine
CID 80811993
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline?
The IUPAC name of 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline (CID 62532304) is 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline.
What is the SMILES notation for 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline?
The canonical SMILES for 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline is CS(=O)(=O)CCCNc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline?
The InChIKey is HVWAOQYQWDUZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O4S/c1-19(17,18)6-2-5-13-10-8(14(15)16)4-3-7(11)9(10)12/h3-4,13H,2,5-6H2,1H3.
What are the key properties of 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline?
2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline has a molecular weight of 294.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline is sourced from PubChem (CID 62532304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).