tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium

C12H17FN2O3S — CID 175508414

IUPACtert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-8(14-19(18)12(2,3)4)9-5-6-11(15(16)17)10(13)7-9/h5-8,14H,1-4H3
InChIKeyGKQDNGDUVMWACX-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium

tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium (PubChem CID 175508414) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium
PubChem CID175508414
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Nametert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-8(14-19(18)12(2,3)4)9-5-6-11(15(16)17)10(13)7-9/h5-8,14H,1-4H3
InChIKeyGKQDNGDUVMWACX-UHFFFAOYSA-N
XLogP2.85
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium
CID 175444020
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
CID 107707016
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
(2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide
CID 10983824
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethanamine
CID 11063781
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium (CID 175508414) is tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium?
The InChIKey is GKQDNGDUVMWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8(14-19(18)12(2,3)4)9-5-6-11(15(16)17)10(13)7-9/h5-8,14H,1-4H3.
What are the key properties of tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium?
tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium has a molecular weight of 288.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium is sourced from PubChem (CID 175508414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).