1-bromo-4-[(2-ethynylphenyl)methyl]benzene

C15H11Br — CID 170712885

IUPAC1-bromo-4-[(2-ethynylphenyl)methyl]benzene
SMILESC#Cc1ccccc1Cc1ccc(Br)cc1
InChIInChI=1S/C15H11Br/c1-2-13-5-3-4-6-14(13)11-12-7-9-15(16)10-8-12/h1,3-10H,11H2
InChIKeyWEUPLAWZBMEXSL-UHFFFAOYSA-N
MW271.16 g/mol
LogP4.02
Rot. Bonds2

About 1-bromo-4-[(2-ethynylphenyl)methyl]benzene

1-bromo-4-[(2-ethynylphenyl)methyl]benzene (PubChem CID 170712885) has the molecular formula C15H11Br and a molecular weight of 271.16 g/mol. Its IUPAC name is 1-bromo-4-[(2-ethynylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(2-ethynylphenyl)methyl]benzene
PubChem CID170712885
Molecular FormulaC15H11Br
Molecular Weight271.16 g/mol
Exact Mass270.00
IUPAC Name1-bromo-4-[(2-ethynylphenyl)methyl]benzene
SMILESC#Cc1ccccc1Cc1ccc(Br)cc1
InChIInChI=1S/C15H11Br/c1-2-13-5-3-4-6-14(13)11-12-7-9-15(16)10-8-12/h1,3-10H,11H2
InChIKeyWEUPLAWZBMEXSL-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 54.02
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-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
CID 175242226
1-ethynyl-2-(methylsulfanylmethyl)benzene
CID 129210852
2-(2-ethynylphenyl)acetamide
CID 53342997
3-(2-ethynylphenyl)propanal
CID 119081838
2-[(4-bromophenyl)methyl]naphthalen-1-ol
CID 15617869
2-[2-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid
CID 174162605
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
CID 175275866
6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one
CID 167780760
N-(2-benzylphenyl)-1-(4-bromophenyl)methanimine
CID 2333971
1-bromo-4-[2-[[2-(4-bromophenyl)phenyl]methyl]phenyl]benzene
CID 22630429
[4-[(4-bromophenyl)methyl]phenyl]methanamine
CID 83744886

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2-ethynylphenyl)methyl]benzene?
The IUPAC name of 1-bromo-4-[(2-ethynylphenyl)methyl]benzene (CID 170712885) is 1-bromo-4-[(2-ethynylphenyl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[(2-ethynylphenyl)methyl]benzene?
The canonical SMILES for 1-bromo-4-[(2-ethynylphenyl)methyl]benzene is C#Cc1ccccc1Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(2-ethynylphenyl)methyl]benzene?
The InChIKey is WEUPLAWZBMEXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br/c1-2-13-5-3-4-6-14(13)11-12-7-9-15(16)10-8-12/h1,3-10H,11H2.
What are the key properties of 1-bromo-4-[(2-ethynylphenyl)methyl]benzene?
1-bromo-4-[(2-ethynylphenyl)methyl]benzene has a molecular weight of 271.16 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2-ethynylphenyl)methyl]benzene is sourced from PubChem (CID 170712885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).