1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one

C12H8BrF3O — CID 114972846

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H8BrF3O/c1-2-3-4-11(17)8-5-6-10(13)9(7-8)12(14,15)16/h1,5-7H,3-4H2
InChIKeyXVTRBNUDTDSYBJ-UHFFFAOYSA-N
MW305.09 g/mol
LogP4.06
Rot. Bonds3

About 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one

1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one (PubChem CID 114972846) has the molecular formula C12H8BrF3O and a molecular weight of 305.09 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
PubChem CID114972846
Molecular FormulaC12H8BrF3O
Molecular Weight305.09 g/mol
Exact Mass303.97
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H8BrF3O/c1-2-3-4-11(17)8-5-6-10(13)9(7-8)12(14,15)16/h1,5-7H,3-4H2
InChIKeyXVTRBNUDTDSYBJ-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804
1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one
CID 10448900
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
1-(2-bromo-5-fluorophenyl)pent-4-yn-1-one
CID 114972824
1-(4-fluoro-3-methylphenyl)pent-4-yn-1-one
CID 63656708
1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one
CID 63656892
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 114969486
1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone
CID 130137126
1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 114982493
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
CID 115866905
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one (CID 114972846) is 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one is C#CCCC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one?
The InChIKey is XVTRBNUDTDSYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3O/c1-2-3-4-11(17)8-5-6-10(13)9(7-8)12(14,15)16/h1,5-7H,3-4H2.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one?
1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one has a molecular weight of 305.09 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one is sourced from PubChem (CID 114972846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).