tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium

C17H24F3NO2S — CID 174024320

IUPACtert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1F
InChIInChI=1S/C17H24F3NO2S/c1-11(21-24(22)16(2,3)4)12-7-5-8-13(15(12)18)17(19,20)14-9-6-10-23-14/h5,7-8,11,14,21H,6,9-10H2,1-4H3/t11-,14?,24?/m1/s1
InChIKeyAYJAGJOOMIXIRF-YTPANJQRSA-N
MW363.45 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium (PubChem CID 174024320) has the molecular formula C17H24F3NO2S and a molecular weight of 363.45 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium
PubChem CID174024320
Molecular FormulaC17H24F3NO2S
Molecular Weight363.45 g/mol
Exact Mass363.15
IUPAC Nametert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1F
InChIInChI=1S/C17H24F3NO2S/c1-11(21-24(22)16(2,3)4)12-7-5-8-13(15(12)18)17(19,20)14-9-6-10-23-14/h5,7-8,11,14,21H,6,9-10H2,1-4H3/t11-,14?,24?/m1/s1
InChIKeyAYJAGJOOMIXIRF-YTPANJQRSA-N
XLogP4.21
TPSA44.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium
CID 174094512
N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
CID 170061690
[4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197061
5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175442882
N-methyl-2-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 62800663
1-(2,3-difluorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 103915785
N-(dicyclopropylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 43111630
tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium
CID 174151665
methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate
CID 138750516
N-[1-[2-(trifluoromethyl)phenyl]ethyl]oxolan-3-amine
CID 80716875
N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 104993115
1-(2-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]propan-1-amine
CID 112631436

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium (CID 174024320) is tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium is C[C@@H](N[S+]([O-])C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1F.
What is the InChIKey of tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium?
The InChIKey is AYJAGJOOMIXIRF-YTPANJQRSA-N. The full InChI is InChI=1S/C17H24F3NO2S/c1-11(21-24(22)16(2,3)4)12-7-5-8-13(15(12)18)17(19,20)14-9-6-10-23-14/h5,7-8,11,14,21H,6,9-10H2,1-4H3/t11-,14?,24?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium has a molecular weight of 363.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174024320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).