1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene

C11H8BrF3 — CID 138984715

IUPAC1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene
SMILESC#CC(CC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrF3/c1-2-8(7-11(13,14)15)9-3-5-10(12)6-4-9/h1,3-6,8H,7H2
InChIKeyMXNYJACQXQWTFX-UHFFFAOYSA-N
MW277.08 g/mol
LogP4.12
Rot. Bonds2

About 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene

1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene (PubChem CID 138984715) has the molecular formula C11H8BrF3 and a molecular weight of 277.08 g/mol. Its IUPAC name is 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene
PubChem CID138984715
Molecular FormulaC11H8BrF3
Molecular Weight277.08 g/mol
Exact Mass275.98
IUPAC Name1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene
SMILESC#CC(CC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrF3/c1-2-8(7-11(13,14)15)9-3-5-10(12)6-4-9/h1,3-6,8H,7H2
InChIKeyMXNYJACQXQWTFX-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 54.12
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-cyclohexylbenzene
CID 90718
1-Bromo-4-isopropylbenzene
CID 11462
Benzene, 1-bromo-4-(trifluoromethyl)-
CID 67872
1-Bromo-4-cyclopropylbenzene
CID 12221355
1-Bromo-4-(difluoromethyl)benzene
CID 2761183
Benzene, 1-bromo-4-ethynyl-
CID 136603
1-Bromo-4-(2-methylpropyl)benzene
CID 3789018
1-Bromo-4-(2,2,2-trifluoroethyl)benzene
CID 10082944
1-Bromo-4-(heptadecafluorooctyl)benzene
CID 4117657
1-Bromo-4-(1H,1H-perfluoro-2,2-dimethylpentyl)benzene
CID 10719829
1-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene
CID 11454890
4-Bromo-4'-fluoro-1,1'-biphenyl
CID 96882

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene?
The IUPAC name of 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene (CID 138984715) is 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene.
What is the SMILES notation for 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene?
The canonical SMILES for 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene is C#CC(CC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene?
The InChIKey is MXNYJACQXQWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3/c1-2-8(7-11(13,14)15)9-3-5-10(12)6-4-9/h1,3-6,8H,7H2.
What are the key properties of 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene?
1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene has a molecular weight of 277.08 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(5,5,5-trifluoropent-1-yn-3-yl)benzene is sourced from PubChem (CID 138984715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).