1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene

C16H8BrF — CID 143318422

IUPAC1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene
SMILESC#Cc1cc(F)cc(C#Cc2cccc(Br)c2)c1
InChIInChI=1S/C16H8BrF/c1-2-12-8-14(11-16(18)10-12)7-6-13-4-3-5-15(17)9-13/h1,3-5,8-11H
InChIKeyMCRVIUWDPTXXFS-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.97
Rot. Bonds

About 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene

1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene (PubChem CID 143318422) has the molecular formula C16H8BrF and a molecular weight of 299.14 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene
PubChem CID143318422
Molecular FormulaC16H8BrF
Molecular Weight299.14 g/mol
Exact Mass297.98
IUPAC Name1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene
SMILESC#Cc1cc(F)cc(C#Cc2cccc(Br)c2)c1
InChIInChI=1S/C16H8BrF/c1-2-12-8-14(11-16(18)10-12)7-6-13-4-3-5-15(17)9-13/h1,3-5,8-11H
InChIKeyMCRVIUWDPTXXFS-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile
CID 58001872
CID 89292002
CID 89292002
1-ethynyl-3,5-difluorobenzene;hydrobromide
CID 175321669
3,5-bis[2-(3-ethynylphenyl)ethynyl]pyridine
CID 15911031
1-bromo-3-(3-iodoprop-1-ynyl)benzene
CID 91874993
3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile
CID 11960675
1-bromo-3-(4-fluorobut-1-ynyl)benzene
CID 57435876
CID 143700845
CID 143700845
4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine
CID 59853763
1-bromo-3-fluorobenzene;sulfane
CID 174932611
2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium
CID 11408407

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene?
The IUPAC name of 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene (CID 143318422) is 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene?
The canonical SMILES for 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene is C#Cc1cc(F)cc(C#Cc2cccc(Br)c2)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene?
The InChIKey is MCRVIUWDPTXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF/c1-2-12-8-14(11-16(18)10-12)7-6-13-4-3-5-15(17)9-13/h1,3-5,8-11H.
What are the key properties of 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene?
1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene has a molecular weight of 299.14 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene is sourced from PubChem (CID 143318422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).