4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene

C11H12BrFO — CID 173323891

IUPAC4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene
SMILESC/C=C/COCc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO/c1-2-3-6-14-8-9-7-10(12)4-5-11(9)13/h2-5,7H,6,8H2,1H3/b3-2+
InChIKeyBRKNNAZETPHRMM-NSCUHMNNSA-N
MW259.12 g/mol
LogP3.68
Rot. Bonds4

About 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene

4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene (PubChem CID 173323891) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene
PubChem CID173323891
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene
SMILESC/C=C/COCc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO/c1-2-3-6-14-8-9-7-10(12)4-5-11(9)13/h2-5,7H,6,8H2,1H3/b3-2+
InChIKeyBRKNNAZETPHRMM-NSCUHMNNSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene
CID 140982460
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1-[2-[(5-bromo-2-fluorophenyl)methoxymethyl]cyclopropyl]-N-methylmethanamine
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1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421430
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene (CID 173323891) is 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene is C/C=C/COCc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene?
The InChIKey is BRKNNAZETPHRMM-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-2-3-6-14-8-9-7-10(12)4-5-11(9)13/h2-5,7H,6,8H2,1H3/b3-2+.
What are the key properties of 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene?
4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene has a molecular weight of 259.12 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene is sourced from PubChem (CID 173323891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).