[(E)-4-bromo-1-fluorobut-2-enyl] benzoate

C11H10BrFO2 — CID 15210790

IUPAC[(E)-4-bromo-1-fluorobut-2-enyl] benzoate
SMILESO=C(OC(F)/C=C/CBr)c1ccccc1
InChIInChI=1S/C11H10BrFO2/c12-8-4-7-10(13)15-11(14)9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKeyDQRBRCAGGFUWOV-QPJJXVBHSA-N
MW273.10 g/mol
LogP3.09
Rot. Bonds4

About [(E)-4-bromo-1-fluorobut-2-enyl] benzoate

[(E)-4-bromo-1-fluorobut-2-enyl] benzoate (PubChem CID 15210790) has the molecular formula C11H10BrFO2 and a molecular weight of 273.10 g/mol. Its IUPAC name is [(E)-4-bromo-1-fluorobut-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4-bromo-1-fluorobut-2-enyl] benzoate
PubChem CID15210790
Molecular FormulaC11H10BrFO2
Molecular Weight273.10 g/mol
Exact Mass271.98
IUPAC Name[(E)-4-bromo-1-fluorobut-2-enyl] benzoate
SMILESO=C(OC(F)/C=C/CBr)c1ccccc1
InChIInChI=1S/C11H10BrFO2/c12-8-4-7-10(13)15-11(14)9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKeyDQRBRCAGGFUWOV-QPJJXVBHSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
[(E)-hex-4-en-3-yl] benzoate
CID 134896656
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
(7-bromo-2-oxoheptan-3-yl) benzoate
CID 122401542
(6-bromo-2-oxohexan-3-yl) benzoate
CID 122401541
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799

Frequently Asked Questions

What is the IUPAC name of [(E)-4-bromo-1-fluorobut-2-enyl] benzoate?
The IUPAC name of [(E)-4-bromo-1-fluorobut-2-enyl] benzoate (CID 15210790) is [(E)-4-bromo-1-fluorobut-2-enyl] benzoate.
What is the SMILES notation for [(E)-4-bromo-1-fluorobut-2-enyl] benzoate?
The canonical SMILES for [(E)-4-bromo-1-fluorobut-2-enyl] benzoate is O=C(OC(F)/C=C/CBr)c1ccccc1.
What is the InChIKey of [(E)-4-bromo-1-fluorobut-2-enyl] benzoate?
The InChIKey is DQRBRCAGGFUWOV-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10BrFO2/c12-8-4-7-10(13)15-11(14)9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+.
What are the key properties of [(E)-4-bromo-1-fluorobut-2-enyl] benzoate?
[(E)-4-bromo-1-fluorobut-2-enyl] benzoate has a molecular weight of 273.10 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromo-1-fluorobut-2-enyl] benzoate is sourced from PubChem (CID 15210790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).