(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde

C16H18BrF5N2O2 — CID 135259323

IUPAC(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde
SMILESCC(/C=C(\C)Br)=C1\C(=O)NC2(CCC(C(F)(F)C(F)(F)F)CC2)N1C=O
InChIInChI=1S/C16H18BrF5N2O2/c1-9(7-10(2)17)12-13(26)23-14(24(12)8-25)5-3-11(4-6-14)15(18,19)16(20,21)22/h7-8,11H,3-6H2,1-2H3,(H,23,26)/b10-7+,12-9-
InChIKeyAEUNZEPQNCIDMQ-MLLAUDNSSA-N
MW445.23 g/mol
LogP4.23
Rot. Bonds3

About (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde

(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde (PubChem CID 135259323) has the molecular formula C16H18BrF5N2O2 and a molecular weight of 445.23 g/mol. Its IUPAC name is (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde.

Molecular Properties

Compound Name(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde
PubChem CID135259323
Molecular FormulaC16H18BrF5N2O2
Molecular Weight445.23 g/mol
Exact Mass444.05
IUPAC Name(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde
SMILESCC(/C=C(\C)Br)=C1\C(=O)NC2(CCC(C(F)(F)C(F)(F)F)CC2)N1C=O
InChIInChI=1S/C16H18BrF5N2O2/c1-9(7-10(2)17)12-13(26)23-14(24(12)8-25)5-3-11(4-6-14)15(18,19)16(20,21)22/h7-8,11H,3-6H2,1-2H3,(H,23,26)/b10-7+,12-9-
InChIKeyAEUNZEPQNCIDMQ-MLLAUDNSSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
The IUPAC name of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde (CID 135259323) is (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde.
What is the SMILES notation for (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
The canonical SMILES for (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde is CC(/C=C(\C)Br)=C1\C(=O)NC2(CCC(C(F)(F)C(F)(F)F)CC2)N1C=O.
What is the InChIKey of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
The InChIKey is AEUNZEPQNCIDMQ-MLLAUDNSSA-N. The full InChI is InChI=1S/C16H18BrF5N2O2/c1-9(7-10(2)17)12-13(26)23-14(24(12)8-25)5-3-11(4-6-14)15(18,19)16(20,21)22/h7-8,11H,3-6H2,1-2H3,(H,23,26)/b10-7+,12-9-.
What are the key properties of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde has a molecular weight of 445.23 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-(1,1,2,2,2-pentafluoroethyl)-1,4-diazaspiro[4.5]decane-4-carbaldehyde is sourced from PubChem (CID 135259323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).