4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile

C15H6BrF2N — CID 139186214

IUPAC4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2cc(F)c(Br)cc2F)cc1
InChIInChI=1S/C15H6BrF2N/c16-13-8-14(17)12(7-15(13)18)6-5-10-1-3-11(9-19)4-2-10/h1-4,7-8H
InChIKeyYFBYBIPCNKAISA-UHFFFAOYSA-N
MW318.12 g/mol
LogP4.00
Rot. Bonds

About 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile

4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile (PubChem CID 139186214) has the molecular formula C15H6BrF2N and a molecular weight of 318.12 g/mol. Its IUPAC name is 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile
PubChem CID139186214
Molecular FormulaC15H6BrF2N
Molecular Weight318.12 g/mol
Exact Mass316.97
IUPAC Name4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2cc(F)c(Br)cc2F)cc1
InChIInChI=1S/C15H6BrF2N/c16-13-8-14(17)12(7-15(13)18)6-5-10-1-3-11(9-19)4-2-10/h1-4,7-8H
InChIKeyYFBYBIPCNKAISA-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene
CID 130454231
4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile
CID 22922892
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile
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4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)benzonitrile
CID 79631613
4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
CID 107670129
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
2-amino-5-bromo-N-(4-cyanophenyl)-4-fluorobenzenesulfonamide
CID 106491269

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile (CID 139186214) is 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile is N#Cc1ccc(C#Cc2cc(F)c(Br)cc2F)cc1.
What is the InChIKey of 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile?
The InChIKey is YFBYBIPCNKAISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrF2N/c16-13-8-14(17)12(7-15(13)18)6-5-10-1-3-11(9-19)4-2-10/h1-4,7-8H.
What are the key properties of 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile?
4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile has a molecular weight of 318.12 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile is sourced from PubChem (CID 139186214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).