[(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane

C8H11FIN3 — CID 163530378

IUPAC[(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane
SMILESC=IC(C)/C(F)=C\c1n[nH]nc1C
InChIInChI=1S/C8H11FIN3/c1-5(10-3)7(9)4-8-6(2)11-13-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)/b7-4+
InChIKeyDSMCDKDFSGLBBP-QPJJXVBHSA-N
MW295.10 g/mol
LogP2.21
Rot. Bonds3

About [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane

[(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane (PubChem CID 163530378) has the molecular formula C8H11FIN3 and a molecular weight of 295.10 g/mol. Its IUPAC name is [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane.

Molecular Properties

Compound Name[(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane
PubChem CID163530378
Molecular FormulaC8H11FIN3
Molecular Weight295.10 g/mol
Exact Mass295.00
IUPAC Name[(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane
SMILESC=IC(C)/C(F)=C\c1n[nH]nc1C
InChIInChI=1S/C8H11FIN3/c1-5(10-3)7(9)4-8-6(2)11-13-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)/b7-4+
InChIKeyDSMCDKDFSGLBBP-QPJJXVBHSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane?
The IUPAC name of [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane (CID 163530378) is [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane.
What is the SMILES notation for [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane?
The canonical SMILES for [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane is C=IC(C)/C(F)=C\c1n[nH]nc1C.
What is the InChIKey of [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane?
The InChIKey is DSMCDKDFSGLBBP-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H11FIN3/c1-5(10-3)7(9)4-8-6(2)11-13-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)/b7-4+.
What are the key properties of [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane?
[(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane has a molecular weight of 295.10 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-fluoro-4-(5-methyl-2H-triazol-4-yl)but-3-en-2-yl]-methylidene-λ3-iodane is sourced from PubChem (CID 163530378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).