3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline

C11H15FN2O3S — CID 115715195

IUPAC3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
SMILESCC(CCS(C)=O)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3S/c1-8(6-7-18(2)17)13-10-5-3-4-9(12)11(10)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyDKTFTUGQHSJUSY-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.30
Rot. Bonds6

About 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline

3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline (PubChem CID 115715195) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
PubChem CID115715195
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
SMILESCC(CCS(C)=O)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3S/c1-8(6-7-18(2)17)13-10-5-3-4-9(12)11(10)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyDKTFTUGQHSJUSY-UHFFFAOYSA-N
XLogP2.30
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.30
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-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
CID 115715134
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline
CID 106231741
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882
3-hydrazinyl-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 80897164

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline (CID 115715195) is 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline is CC(CCS(C)=O)Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
The InChIKey is DKTFTUGQHSJUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-8(6-7-18(2)17)13-10-5-3-4-9(12)11(10)14(15)16/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline has a molecular weight of 274.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 115715195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).