1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene

C11H11BrF2 — CID 170497285

IUPAC1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene
SMILESCc1c(C=CCCBr)ccc(F)c1F
InChIInChI=1S/C11H11BrF2/c1-8-9(4-2-3-7-12)5-6-10(13)11(8)14/h2,4-6H,3,7H2,1H3
InChIKeyPDPHGSSBWGCYPB-UHFFFAOYSA-N
MW261.11 g/mol
LogP4.07
Rot. Bonds3

About 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene

1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene (PubChem CID 170497285) has the molecular formula C11H11BrF2 and a molecular weight of 261.11 g/mol. Its IUPAC name is 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene
PubChem CID170497285
Molecular FormulaC11H11BrF2
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene
SMILESCc1c(C=CCCBr)ccc(F)c1F
InChIInChI=1S/C11H11BrF2/c1-8-9(4-2-3-7-12)5-6-10(13)11(8)14/h2,4-6H,3,7H2,1H3
InChIKeyPDPHGSSBWGCYPB-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 54.07
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-chloro-2,4-difluorobenzene
CID 170497258
4-(3,4-difluoro-2-methylphenyl)but-3-enal
CID 170481694
1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene
CID 130593466
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
CID 170497757
2-(4-bromobut-1-enyl)-5-fluoroaniline
CID 170497144
2-(4-bromobut-1-enyl)-4-chloro-6-fluorophenol
CID 170497380
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene?
The IUPAC name of 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene (CID 170497285) is 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene.
What is the SMILES notation for 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene?
The canonical SMILES for 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene is Cc1c(C=CCCBr)ccc(F)c1F.
What is the InChIKey of 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene?
The InChIKey is PDPHGSSBWGCYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2/c1-8-9(4-2-3-7-12)5-6-10(13)11(8)14/h2,4-6H,3,7H2,1H3.
What are the key properties of 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene?
1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene has a molecular weight of 261.11 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene is sourced from PubChem (CID 170497285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).