2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene

C15H9BrF2 — CID 102486045

IUPAC2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(F)cc(F)c2Br)cc1
InChIInChI=1S/C15H9BrF2/c1-10-2-4-11(5-3-10)6-7-12-8-13(17)9-14(18)15(12)16/h2-5,8-9H,1H3
InChIKeyLNVBRNPGSCVDBV-UHFFFAOYSA-N
MW307.14 g/mol
LogP4.44
Rot. Bonds

About 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene

2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 102486045) has the molecular formula C15H9BrF2 and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID102486045
Molecular FormulaC15H9BrF2
Molecular Weight307.14 g/mol
Exact Mass305.99
IUPAC Name2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(F)cc(F)c2Br)cc1
InChIInChI=1S/C15H9BrF2/c1-10-2-4-11(5-3-10)6-7-12-8-13(17)9-14(18)15(12)16/h2-5,8-9H,1H3
InChIKeyLNVBRNPGSCVDBV-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
CID 21360032
CID 21360032
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967783
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
6-fluoro-1,1,4,4-tetramethyl-7-[2-(4-methylphenyl)ethynyl]-2,3-dihydronaphthalene
CID 19786975
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene (CID 102486045) is 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2cc(F)cc(F)c2Br)cc1.
What is the InChIKey of 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is LNVBRNPGSCVDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2/c1-10-2-4-11(5-3-10)6-7-12-8-13(17)9-14(18)15(12)16/h2-5,8-9H,1H3.
What are the key properties of 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene?
2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 307.14 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 102486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).