1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene

C9H4BrF3 — CID 127263776

IUPAC1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESFC(F)(F)C#Cc1cccc(Br)c1
InChIInChI=1S/C9H4BrF3/c10-8-3-1-2-7(6-8)4-5-9(11,12)13/h1-3,6H
InChIKeyKRVBEDRXHHEUCC-UHFFFAOYSA-N
MW249.03 g/mol
LogP3.36
Rot. Bonds

About 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene

1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 127263776) has the molecular formula C9H4BrF3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID127263776
Molecular FormulaC9H4BrF3
Molecular Weight249.03 g/mol
Exact Mass247.94
IUPAC Name1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESFC(F)(F)C#Cc1cccc(Br)c1
InChIInChI=1S/C9H4BrF3/c10-8-3-1-2-7(6-8)4-5-9(11,12)13/h1-3,6H
InChIKeyKRVBEDRXHHEUCC-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 127263776) is 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene is FC(F)(F)C#Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is KRVBEDRXHHEUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3/c10-8-3-1-2-7(6-8)4-5-9(11,12)13/h1-3,6H.
What are the key properties of 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 249.03 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 127263776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).