1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene

C15H8BrF3 — CID 134856617

IUPAC1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESFC(F)(F)c1ccccc1C#Cc1ccccc1Br
InChIInChI=1S/C15H8BrF3/c16-14-8-4-2-6-12(14)10-9-11-5-1-3-7-13(11)15(17,18)19/h1-8H
InChIKeyDLQCYDXPLUCASC-UHFFFAOYSA-N
MW325.13 g/mol
LogP4.87
Rot. Bonds

About 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene

1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene (PubChem CID 134856617) has the molecular formula C15H8BrF3 and a molecular weight of 325.13 g/mol. Its IUPAC name is 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene
PubChem CID134856617
Molecular FormulaC15H8BrF3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Name1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESFC(F)(F)c1ccccc1C#Cc1ccccc1Br
InChIInChI=1S/C15H8BrF3/c16-14-8-4-2-6-12(14)10-9-11-5-1-3-7-13(11)15(17,18)19/h1-8H
InChIKeyDLQCYDXPLUCASC-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 54.87
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-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene
CID 125480481
1-bromo-2-(2-bromoethynyl)benzene
CID 11470945
trimethyl-[2-[2-(trifluoromethyl)phenyl]ethynyl]silane
CID 68607160
1-bromo-2-(trifluoromethyl)benzene;phenol
CID 174917942
5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid
CID 173277440
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
4-[2-(2-bromophenyl)ethynyl]pyridine
CID 131366975
1-bromo-2-(3-bromoprop-1-ynyl)benzene
CID 19973052
[2-bromo-6-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 119018838
3-(2-bromophenyl)prop-2-yne-1-thiol
CID 169487572
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene (CID 134856617) is 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene is FC(F)(F)c1ccccc1C#Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene?
The InChIKey is DLQCYDXPLUCASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3/c16-14-8-4-2-6-12(14)10-9-11-5-1-3-7-13(11)15(17,18)19/h1-8H.
What are the key properties of 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene?
1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene has a molecular weight of 325.13 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 134856617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).