2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline

C12H14F2N2O4S — CID 65044186

IUPAC2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
SMILESCS(=O)(=O)C1CCCC1Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H14F2N2O4S/c1-21(19,20)12-4-2-3-9(12)15-10-6-11(16(17)18)8(14)5-7(10)13/h5-6,9,12,15H,2-4H2,1H3
InChIKeyUWDVOIPGAILEGT-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.25
Rot. Bonds4

About 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline

2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline (PubChem CID 65044186) has the molecular formula C12H14F2N2O4S and a molecular weight of 320.32 g/mol. Its IUPAC name is 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
PubChem CID65044186
Molecular FormulaC12H14F2N2O4S
Molecular Weight320.32 g/mol
Exact Mass320.06
IUPAC Name2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
SMILESCS(=O)(=O)C1CCCC1Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H14F2N2O4S/c1-21(19,20)12-4-2-3-9(12)15-10-6-11(16(17)18)8(14)5-7(10)13/h5-6,9,12,15H,2-4H2,1H3
InChIKeyUWDVOIPGAILEGT-UHFFFAOYSA-N
XLogP2.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
The IUPAC name of 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline (CID 65044186) is 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline is CS(=O)(=O)C1CCCC1Nc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
The InChIKey is UWDVOIPGAILEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4S/c1-21(19,20)12-4-2-3-9(12)15-10-6-11(16(17)18)8(14)5-7(10)13/h5-6,9,12,15H,2-4H2,1H3.
What are the key properties of 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline has a molecular weight of 320.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline is sourced from PubChem (CID 65044186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).