1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene

C12H14BrFO — CID 104795617

IUPAC1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(C/C=C/CCBr)c1F
InChIInChI=1S/C12H14BrFO/c1-15-11-8-5-7-10(12(11)14)6-3-2-4-9-13/h2-3,5,7-8H,4,6,9H2,1H3/b3-2+
InChIKeyVJBIJMPUHJLNIL-NSCUHMNNSA-N
MW273.15 g/mol
LogP3.72
Rot. Bonds5

About 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene

1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene (PubChem CID 104795617) has the molecular formula C12H14BrFO and a molecular weight of 273.15 g/mol. Its IUPAC name is 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene
PubChem CID104795617
Molecular FormulaC12H14BrFO
Molecular Weight273.15 g/mol
Exact Mass272.02
IUPAC Name1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(C/C=C/CCBr)c1F
InChIInChI=1S/C12H14BrFO/c1-15-11-8-5-7-10(12(11)14)6-3-2-4-9-13/h2-3,5,7-8H,4,6,9H2,1H3/b3-2+
InChIKeyVJBIJMPUHJLNIL-NSCUHMNNSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-5-(2-fluoro-3-methoxyphenyl)pent-3-en-1-amine
CID 104795621
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
4-(2-fluoro-3-methoxyphenyl)butanal
CID 104795063
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
1-[[4-(bromomethyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104792542
1-(3-bromoprop-2-enyl)-2-methoxybenzene
CID 141455230
N-[(2-fluoro-3-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 104791911
(E)-4-(2-methoxyphenyl)but-2-en-1-ol
CID 15500390
N-[(2-fluoro-3-methoxyphenyl)methyl]prop-2-en-1-amine
CID 104791408
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
acetylene;1-(2-bromoethyl)-2-methoxybenzene
CID 143927772

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene (CID 104795617) is 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene is COc1cccc(C/C=C/CCBr)c1F.
What is the InChIKey of 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene?
The InChIKey is VJBIJMPUHJLNIL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-15-11-8-5-7-10(12(11)14)6-3-2-4-9-13/h2-3,5,7-8H,4,6,9H2,1H3/b3-2+.
What are the key properties of 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene?
1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene has a molecular weight of 273.15 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-bromopent-2-enyl]-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 104795617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).