2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene

C10H8BrF — CID 169084870

IUPAC2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene
SMILESC=C/C=C/c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrF/c1-2-3-4-8-5-6-9(12)7-10(8)11/h2-7H,1H2/b4-3+
InChIKeyQMKLADIWSBIQFQ-ONEGZZNKSA-N
MW227.08 g/mol
LogP3.79
Rot. Bonds2

About 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene

2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene (PubChem CID 169084870) has the molecular formula C10H8BrF and a molecular weight of 227.08 g/mol. Its IUPAC name is 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene
PubChem CID169084870
Molecular FormulaC10H8BrF
Molecular Weight227.08 g/mol
Exact Mass225.98
IUPAC Name2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene
SMILESC=C/C=C/c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrF/c1-2-3-4-8-5-6-9(12)7-10(8)11/h2-7H,1H2/b4-3+
InChIKeyQMKLADIWSBIQFQ-ONEGZZNKSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-buta-1,3-dienyl]-2,4-difluorobenzene
CID 178070842
3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
CID 169456209
4-(2-bromo-4-fluorophenyl)but-3-enenitrile
CID 170800735
4-[(2-bromo-4-fluorophenyl)methylidene]piperidine
CID 79880609
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
2,3-dibromo-6-fluoroquinoxaline
CID 71652953
5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole
CID 101268733
N-[(2-bromo-4-fluorophenyl)methylideneamino]aniline
CID 169381492
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667
1-[(E)-2-bromoethenyl]-2,4-difluorobenzene
CID 165468200
2-bromo-4-fluorophenolate
CID 154609480
(2E,4E)-5-(2,4-difluorophenyl)penta-2,4-dienoic acid
CID 116865813

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene (CID 169084870) is 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene is C=C/C=C/c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene?
The InChIKey is QMKLADIWSBIQFQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H8BrF/c1-2-3-4-8-5-6-9(12)7-10(8)11/h2-7H,1H2/b4-3+.
What are the key properties of 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene?
2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene has a molecular weight of 227.08 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene is sourced from PubChem (CID 169084870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).