N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline

C13H19FN2O2S — CID 103704624

IUPACN-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])cc1F)SC
InChIInChI=1S/C13H19FN2O2S/c1-4-13(5-2,19-3)9-15-12-7-6-10(16(17)18)8-11(12)14/h6-8,15H,4-5,9H2,1-3H3
InChIKeyCPWGATZUBKDETB-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.07
Rot. Bonds7

About N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline

N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline (PubChem CID 103704624) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
PubChem CID103704624
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC NameN-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])cc1F)SC
InChIInChI=1S/C13H19FN2O2S/c1-4-13(5-2,19-3)9-15-12-7-6-10(16(17)18)8-11(12)14/h6-8,15H,4-5,9H2,1-3H3
InChIKeyCPWGATZUBKDETB-UHFFFAOYSA-N
XLogP4.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.07
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

N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269091
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline
CID 129155874
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline?
The IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline (CID 103704624) is N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline?
The canonical SMILES for N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline is CCC(CC)(CNc1ccc([N+](=O)[O-])cc1F)SC.
What is the InChIKey of N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline?
The InChIKey is CPWGATZUBKDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-4-13(5-2,19-3)9-15-12-7-6-10(16(17)18)8-11(12)14/h6-8,15H,4-5,9H2,1-3H3.
What are the key properties of N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline?
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline has a molecular weight of 286.37 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline is sourced from PubChem (CID 103704624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).