2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene

C10H9BrClF — CID 170984324

IUPAC2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene
SMILESC=CCCc1cc(Cl)cc(F)c1Br
InChIInChI=1S/C10H9BrClF/c1-2-3-4-7-5-8(12)6-9(13)10(7)11/h2,5-6H,1,3-4H2
InChIKeyXTARKFOXWIPFRL-UHFFFAOYSA-N
MW263.54 g/mol
LogP4.36
Rot. Bonds3

About 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene

2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene (PubChem CID 170984324) has the molecular formula C10H9BrClF and a molecular weight of 263.54 g/mol. Its IUPAC name is 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene
PubChem CID170984324
Molecular FormulaC10H9BrClF
Molecular Weight263.54 g/mol
Exact Mass261.96
IUPAC Name2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene
SMILESC=CCCc1cc(Cl)cc(F)c1Br
InChIInChI=1S/C10H9BrClF/c1-2-3-4-7-5-8(12)6-9(13)10(7)11/h2,5-6H,1,3-4H2
InChIKeyXTARKFOXWIPFRL-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-chloro-1,3-difluorobenzene
CID 2761407
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
2-bromo-1-chloro-3-ethenyl-4-fluorobenzene
CID 122237486
2-bromo-5-chloro-1-fluoro-3-(trifluoromethyl)benzene
CID 131150225
1-but-3-enyl-4,5-diethoxy-2-fluorobenzene
CID 83923126
2-bromo-5-chloro-3-fluorobenzonitrile
CID 131622399
1-but-3-enyl-2,3,4,5-tetramethylbenzene
CID 91804651
1-but-3-enyl-2-fluoro-4-prop-1-enylbenzene
CID 58719127
(2-but-3-enyl-4-fluorophenyl)methanol
CID 118307025
5-chloro-3-fluoro-2-prop-2-enoxypyridine
CID 79728217
5-chloro-2,3-difluoro-N-prop-2-enylaniline
CID 130606522
3-(4-bromo-3-chloro-5-fluorophenyl)propanal
CID 117418227

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene?
The IUPAC name of 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene (CID 170984324) is 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene.
What is the SMILES notation for 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene?
The canonical SMILES for 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene is C=CCCc1cc(Cl)cc(F)c1Br.
What is the InChIKey of 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene?
The InChIKey is XTARKFOXWIPFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF/c1-2-3-4-7-5-8(12)6-9(13)10(7)11/h2,5-6H,1,3-4H2.
What are the key properties of 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene?
2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene has a molecular weight of 263.54 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-but-3-enyl-5-chloro-3-fluorobenzene is sourced from PubChem (CID 170984324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).