1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene

C18H16BrF — CID 56965177

IUPAC1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
SMILESCC(C)(C)c1ccc(C#Cc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C18H16BrF/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-16(19)17(20)12-14/h6-12H,1-3H3
InChIKeySCVLNRRYAGCIBW-UHFFFAOYSA-N
MW331.23 g/mol
LogP5.29
Rot. Bonds

About 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene

1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene (PubChem CID 56965177) has the molecular formula C18H16BrF and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
PubChem CID56965177
Molecular FormulaC18H16BrF
Molecular Weight331.23 g/mol
Exact Mass330.04
IUPAC Name1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
SMILESCC(C)(C)c1ccc(C#Cc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C18H16BrF/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-16(19)17(20)12-14/h6-12H,1-3H3
InChIKeySCVLNRRYAGCIBW-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.29
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

1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene
CID 118245627
2-(4-bromo-3-fluorophenyl)propan-2-amine;hydrochloride
CID 155821579
3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine
CID 132500605
2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
CID 70534569
2-(4-bromo-3-fluorophenyl)-2-methylpropan-1-ol
CID 117369445
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807
1-(4-bromo-3-fluorophenyl)-1-phenylethanol
CID 66915422
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
2-[2-(4-bromo-3-fluorophenyl)ethynyl]-6-methyl-1,3-benzothiazole
CID 146335251
[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482
4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol
CID 145389413

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene (CID 56965177) is 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene is CC(C)(C)c1ccc(C#Cc2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene?
The InChIKey is SCVLNRRYAGCIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-16(19)17(20)12-14/h6-12H,1-3H3.
What are the key properties of 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene?
1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene has a molecular weight of 331.23 g/mol, XLogP of 5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene is sourced from PubChem (CID 56965177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).