tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium

C14H16F4N2O3S — CID 174103365

IUPACtert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium
SMILESC=C[C@@H](N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1F
InChIInChI=1S/C14H16F4N2O3S/c1-5-11(19-24(23)13(2,3)4)9-6-8(20(21)22)7-10(12(9)15)14(16,17)18/h5-7,11,19H,1H2,2-4H3/t11-,24?/m1/s1
InChIKeyQYFLZDQYALRZSY-ZOLQVCMMSA-N
MW368.35 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium (PubChem CID 174103365) has the molecular formula C14H16F4N2O3S and a molecular weight of 368.35 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium
PubChem CID174103365
Molecular FormulaC14H16F4N2O3S
Molecular Weight368.35 g/mol
Exact Mass368.08
IUPAC Nametert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium
SMILESC=C[C@@H](N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1F
InChIInChI=1S/C14H16F4N2O3S/c1-5-11(19-24(23)13(2,3)4)9-6-8(20(21)22)7-10(12(9)15)14(16,17)18/h5-7,11,19H,1H2,2-4H3/t11-,24?/m1/s1
InChIKeyQYFLZDQYALRZSY-ZOLQVCMMSA-N
XLogP4.03
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.03
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': 'isolated_alkene', '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-fluoro-5-nitro-3-(trifluoromethyl)aniline
CID 131317889
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
2-hydrazinyl-4-nitro-6-(trifluoromethyl)aniline
CID 153338634
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium
CID 175508414
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
2-amino-5-nitro-3-(trifluoromethyl)benzenesulfonic acid
CID 23216665
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium (CID 174103365) is tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium is C=C[C@@H](N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1F.
What is the InChIKey of tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium?
The InChIKey is QYFLZDQYALRZSY-ZOLQVCMMSA-N. The full InChI is InChI=1S/C14H16F4N2O3S/c1-5-11(19-24(23)13(2,3)4)9-6-8(20(21)22)7-10(12(9)15)14(16,17)18/h5-7,11,19H,1H2,2-4H3/t11-,24?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium has a molecular weight of 368.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium is sourced from PubChem (CID 174103365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).