tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium

C19H25ClF4N2OS — CID 175819525

IUPACtert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium
SMILESCC(N1CCC(C(=N[S+]([O-])C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13H,7-10H2,1-4H3
InChIKeySTMQEHRIIKWBED-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium

tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium (PubChem CID 175819525) has the molecular formula C19H25ClF4N2OS and a molecular weight of 440.93 g/mol. Its IUPAC name is tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium
PubChem CID175819525
Molecular FormulaC19H25ClF4N2OS
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Nametert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium
SMILESCC(N1CCC(C(=N[S+]([O-])C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13H,7-10H2,1-4H3
InChIKeySTMQEHRIIKWBED-UHFFFAOYSA-N
XLogP5.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 166045496
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CID 166114989
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CID 166114990
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CID 167376313
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CID 167527851
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CID 172713878
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CID 172815586
CID 172815586

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium (CID 175819525) is tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium is CC(N1CCC(C(=N[S+]([O-])C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium?
The InChIKey is STMQEHRIIKWBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium?
tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium has a molecular weight of 440.93 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium is sourced from PubChem (CID 175819525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).