4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline

C11H15FN2O4S — CID 133386764

IUPAC4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
SMILESCC(CCS(C)(=O)=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S/c1-8(5-6-19(2,17)18)13-10-4-3-9(12)7-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyNIAYSBGSYKVQEL-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.97
Rot. Bonds6

About 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline

4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline (PubChem CID 133386764) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
PubChem CID133386764
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Name4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
SMILESCC(CCS(C)(=O)=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S/c1-8(5-6-19(2,17)18)13-10-4-3-9(12)7-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyNIAYSBGSYKVQEL-UHFFFAOYSA-N
XLogP1.97
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.97
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

4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
1-N,1-N-diethyl-4-N-(4-fluoro-2-nitrophenyl)pentane-1,4-diamine
CID 115569605
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 115594916
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-[2-(4-fluoro-2-nitroanilino)propyl]phenol
CID 115494070
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
N-(4-fluoro-2-nitrophenyl)propane-1-sulfonamide
CID 60640769
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
1-(4-fluoro-2-nitroanilino)ethoxy-hydroxy-oxophosphanium
CID 173362705
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline (CID 133386764) is 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline is CC(CCS(C)(=O)=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline?
The InChIKey is NIAYSBGSYKVQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-8(5-6-19(2,17)18)13-10-4-3-9(12)7-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline?
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline has a molecular weight of 290.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 133386764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).