3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline

C10H13FN2O3S — CID 113484183

IUPAC3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
SMILESCC(CNc1cc(F)cc([N+](=O)[O-])c1)S(C)=O
InChIInChI=1S/C10H13FN2O3S/c1-7(17(2)16)6-12-9-3-8(11)4-10(5-9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyFCWGNWAZUMTBGG-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.91
Rot. Bonds5

About 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline

3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline (PubChem CID 113484183) has the molecular formula C10H13FN2O3S and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
PubChem CID113484183
Molecular FormulaC10H13FN2O3S
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Name3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
SMILESCC(CNc1cc(F)cc([N+](=O)[O-])c1)S(C)=O
InChIInChI=1S/C10H13FN2O3S/c1-7(17(2)16)6-12-9-3-8(11)4-10(5-9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyFCWGNWAZUMTBGG-UHFFFAOYSA-N
XLogP1.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107475171
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
3-fluoro-5-nitro-N-pent-3-ynylaniline
CID 116644538
2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline?
The IUPAC name of 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline (CID 113484183) is 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline is CC(CNc1cc(F)cc([N+](=O)[O-])c1)S(C)=O.
What is the InChIKey of 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline?
The InChIKey is FCWGNWAZUMTBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3S/c1-7(17(2)16)6-12-9-3-8(11)4-10(5-9)13(14)15/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline?
3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline has a molecular weight of 260.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline is sourced from PubChem (CID 113484183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).