1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene

C12H14BrF — CID 79705342

IUPAC1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene
SMILESCC(=CCCBr)c1cc(C)cc(F)c1
InChIInChI=1S/C12H14BrF/c1-9-6-11(8-12(14)7-9)10(2)4-3-5-13/h4,6-8H,3,5H2,1-2H3
InChIKeyNWNGUIKTNKNDOE-UHFFFAOYSA-N
MW257.15 g/mol
LogP4.32
Rot. Bonds3

About 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene

1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene (PubChem CID 79705342) has the molecular formula C12H14BrF and a molecular weight of 257.15 g/mol. Its IUPAC name is 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene
PubChem CID79705342
Molecular FormulaC12H14BrF
Molecular Weight257.15 g/mol
Exact Mass256.03
IUPAC Name1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene
SMILESCC(=CCCBr)c1cc(C)cc(F)c1
InChIInChI=1S/C12H14BrF/c1-9-6-11(8-12(14)7-9)10(2)4-3-5-13/h4,6-8H,3,5H2,1-2H3
InChIKeyNWNGUIKTNKNDOE-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene?
The IUPAC name of 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene (CID 79705342) is 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene.
What is the SMILES notation for 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene?
The canonical SMILES for 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene is CC(=CCCBr)c1cc(C)cc(F)c1.
What is the InChIKey of 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene?
The InChIKey is NWNGUIKTNKNDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF/c1-9-6-11(8-12(14)7-9)10(2)4-3-5-13/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene?
1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene has a molecular weight of 257.15 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopent-2-en-2-yl)-3-fluoro-5-methylbenzene is sourced from PubChem (CID 79705342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).