2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine

C11H15FN2O3S — CID 107349466

IUPAC2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H15FN2O3S/c1-2-18(17)7-6-13-8-9-4-3-5-10(11(9)12)14(15)16/h3-5,13H,2,6-8H2,1H3
InChIKeyLLFCYMINHWAMLH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.59
Rot. Bonds7

About 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine

2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine (PubChem CID 107349466) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
PubChem CID107349466
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H15FN2O3S/c1-2-18(17)7-6-13-8-9-4-3-5-10(11(9)12)14(15)16/h3-5,13H,2,6-8H2,1H3
InChIKeyLLFCYMINHWAMLH-UHFFFAOYSA-N
XLogP1.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
2-ethylsulfinyl-N-[(2-fluorophenyl)methyl]ethanamine
CID 115627127
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-propylacetamide
CID 107348960
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine (CID 107349466) is 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine is CCS(=O)CCNCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The InChIKey is LLFCYMINHWAMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-2-18(17)7-6-13-8-9-4-3-5-10(11(9)12)14(15)16/h3-5,13H,2,6-8H2,1H3.
What are the key properties of 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine has a molecular weight of 274.32 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 107349466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).