1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine

C11H11BrFN — CID 89190190

IUPAC1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine
SMILESC=CCC/N=C/c1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFN/c1-2-3-6-14-8-9-7-10(13)4-5-11(9)12/h2,4-5,7-8H,1,3,6H2/b14-8+
InChIKeyHNQNNMKGVXKTGH-RIYZIHGNSA-N
MW256.12 g/mol
LogP3.58
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine

1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine (PubChem CID 89190190) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine
PubChem CID89190190
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine
SMILESC=CCC/N=C/c1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFN/c1-2-3-6-14-8-9-7-10(13)4-5-11(9)12/h2,4-5,7-8H,1,3,6H2/b14-8+
InChIKeyHNQNNMKGVXKTGH-RIYZIHGNSA-N
XLogP3.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine (CID 89190190) is 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine is C=CCC/N=C/c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine?
The InChIKey is HNQNNMKGVXKTGH-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-2-3-6-14-8-9-7-10(13)4-5-11(9)12/h2,4-5,7-8H,1,3,6H2/b14-8+.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine?
1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine has a molecular weight of 256.12 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N-but-3-enylmethanimine is sourced from PubChem (CID 89190190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).