tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium

C12H20F5NOS — CID 174220499

IUPACtert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(C1CCCC(F)(F)C1)C(F)(F)F
InChIInChI=1S/C12H20F5NOS/c1-10(2,3)20(19)18-9(12(15,16)17)8-5-4-6-11(13,14)7-8/h8-9,18H,4-7H2,1-3H3
InChIKeyRTMFHDSLPNGVOD-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium

tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium (PubChem CID 174220499) has the molecular formula C12H20F5NOS and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium
PubChem CID174220499
Molecular FormulaC12H20F5NOS
Molecular Weight321.36 g/mol
Exact Mass321.12
IUPAC Nametert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(C1CCCC(F)(F)C1)C(F)(F)F
InChIInChI=1S/C12H20F5NOS/c1-10(2,3)20(19)18-9(12(15,16)17)8-5-4-6-11(13,14)7-8/h8-9,18H,4-7H2,1-3H3
InChIKeyRTMFHDSLPNGVOD-UHFFFAOYSA-N
XLogP3.79
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium (CID 174220499) is tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC(C1CCCC(F)(F)C1)C(F)(F)F.
What is the InChIKey of tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
The InChIKey is RTMFHDSLPNGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F5NOS/c1-10(2,3)20(19)18-9(12(15,16)17)8-5-4-6-11(13,14)7-8/h8-9,18H,4-7H2,1-3H3.
What are the key properties of tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium has a molecular weight of 321.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174220499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).