1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene

C11H11BrClF — CID 130593466

IUPAC1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene
SMILESCc1c(Cl)ccc(/C=C/CCBr)c1F
InChIInChI=1S/C11H11BrClF/c1-8-10(13)6-5-9(11(8)14)4-2-3-7-12/h2,4-6H,3,7H2,1H3/b4-2+
InChIKeyPOSURWHHBUWMDH-DUXPYHPUSA-N
MW277.56 g/mol
LogP4.59
Rot. Bonds3

About 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene

1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene (PubChem CID 130593466) has the molecular formula C11H11BrClF and a molecular weight of 277.56 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene
PubChem CID130593466
Molecular FormulaC11H11BrClF
Molecular Weight277.56 g/mol
Exact Mass275.97
IUPAC Name1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene
SMILESCc1c(Cl)ccc(/C=C/CCBr)c1F
InChIInChI=1S/C11H11BrClF/c1-8-10(13)6-5-9(11(8)14)4-2-3-7-12/h2,4-6H,3,7H2,1H3/b4-2+
InChIKeyPOSURWHHBUWMDH-DUXPYHPUSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene
CID 170497285
1-(4-bromobut-1-enyl)-3-chloro-2,4-difluorobenzene
CID 170497258
4-bromo-1-(4-bromobut-1-enyl)-2-chlorobenzene
CID 170498473
4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
CID 170497500
3-(4-bromobut-1-enyl)-2,6-dichloropyridine
CID 170497191
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
2-(4-bromobut-1-enyl)-5-fluoroaniline
CID 170497144
1-bromo-4-chloro-2-fluoro-3-methylbenzene
CID 13340108
2-(4-bromobut-1-enyl)-4-chloro-6-fluorophenol
CID 170497380
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene (CID 130593466) is 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene is Cc1c(Cl)ccc(/C=C/CCBr)c1F.
What is the InChIKey of 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene?
The InChIKey is POSURWHHBUWMDH-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H11BrClF/c1-8-10(13)6-5-9(11(8)14)4-2-3-7-12/h2,4-6H,3,7H2,1H3/b4-2+.
What are the key properties of 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene?
1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene has a molecular weight of 277.56 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene is sourced from PubChem (CID 130593466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).