(Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine

C12H14F4N2O3S — CID 122467215

IUPAC(Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine
SMILESCCS(=O)(=O)/C=C(\N)c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C12H14F4N2O3S/c1-2-22(19,20)6-9(17)10-4-3-8(5-18-10)21-7-12(15,16)11(13)14/h3-6,11H,2,7,17H2,1H3/b9-6-
InChIKeyIQVQRQRAOBDKHG-TWGQIWQCSA-N
MW342.31 g/mol
LogP2.05
Rot. Bonds7

About (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine

(Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine (PubChem CID 122467215) has the molecular formula C12H14F4N2O3S and a molecular weight of 342.31 g/mol. Its IUPAC name is (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine.

Molecular Properties

Compound Name(Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine
PubChem CID122467215
Molecular FormulaC12H14F4N2O3S
Molecular Weight342.31 g/mol
Exact Mass342.07
IUPAC Name(Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine
SMILESCCS(=O)(=O)/C=C(\N)c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C12H14F4N2O3S/c1-2-22(19,20)6-9(17)10-4-3-8(5-18-10)21-7-12(15,16)11(13)14/h3-6,11H,2,7,17H2,1H3/b9-6-
InChIKeyIQVQRQRAOBDKHG-TWGQIWQCSA-N
XLogP2.05
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine?
The IUPAC name of (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine (CID 122467215) is (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine.
What is the SMILES notation for (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine?
The canonical SMILES for (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine is CCS(=O)(=O)/C=C(\N)c1ccc(OCC(F)(F)C(F)F)cn1.
What is the InChIKey of (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine?
The InChIKey is IQVQRQRAOBDKHG-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H14F4N2O3S/c1-2-22(19,20)6-9(17)10-4-3-8(5-18-10)21-7-12(15,16)11(13)14/h3-6,11H,2,7,17H2,1H3/b9-6-.
What are the key properties of (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine?
(Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine has a molecular weight of 342.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethylsulfonyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine is sourced from PubChem (CID 122467215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).