5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene

C9H6BrFO — CID 138985551

IUPAC5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene
SMILESC#Cc1cc(Br)cc(F)c1OC
InChIInChI=1S/C9H6BrFO/c1-3-6-4-7(10)5-8(11)9(6)12-2/h1,4-5H,2H3
InChIKeyJJENXOHELLATNF-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.58
Rot. Bonds1

About 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene

5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene (PubChem CID 138985551) has the molecular formula C9H6BrFO and a molecular weight of 229.05 g/mol. Its IUPAC name is 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene
PubChem CID138985551
Molecular FormulaC9H6BrFO
Molecular Weight229.05 g/mol
Exact Mass227.96
IUPAC Name5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene
SMILESC#Cc1cc(Br)cc(F)c1OC
InChIInChI=1S/C9H6BrFO/c1-3-6-4-7(10)5-8(11)9(6)12-2/h1,4-5H,2H3
InChIKeyJJENXOHELLATNF-UHFFFAOYSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
5-bromo-1,3-difluoro-2-methoxybenzene;ethane
CID 144516394
1,2,5-tribromo-3-ethynylbenzene
CID 150426377
5-bromo-3-fluoro-2-methoxybenzenesulfinic acid
CID 146411629
3-bromo-5-fluoro-2,4-dimethoxyaniline
CID 84803833
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
4-bromo-1-ethynyl-2-methoxybenzene
CID 89397090
2-bromo-3,5-difluoro-4-methoxyaniline
CID 141136680
5-bromo-1,3-dichloro-2-methoxybenzene;4-bromo-2,6-dichlorophenol;5-bromo-1,3-difluoro-2-methoxybenzene;4-bromo-2,6-difluorophenol
CID 162005787
5-bromo-1-fluoro-3-methoxy-2-(methoxymethoxy)benzene
CID 164894429
3-(5-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropan-1-amine
CID 83904413
3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline
CID 98041889

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene?
The IUPAC name of 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene (CID 138985551) is 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene.
What is the SMILES notation for 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene?
The canonical SMILES for 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene is C#Cc1cc(Br)cc(F)c1OC.
What is the InChIKey of 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene?
The InChIKey is JJENXOHELLATNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO/c1-3-6-4-7(10)5-8(11)9(6)12-2/h1,4-5H,2H3.
What are the key properties of 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene?
5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene has a molecular weight of 229.05 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene is sourced from PubChem (CID 138985551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).