1-(2,3,4-trifluorophenyl)pent-4-yn-1-one

C11H7F3O — CID 114972807

IUPAC1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H7F3O/c1-2-3-4-9(15)7-5-6-8(12)11(14)10(7)13/h1,5-6H,3-4H2
InChIKeyGFGPVLVMLLWGRF-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.70
Rot. Bonds3

About 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one

1-(2,3,4-trifluorophenyl)pent-4-yn-1-one (PubChem CID 114972807) has the molecular formula C11H7F3O and a molecular weight of 212.17 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
PubChem CID114972807
Molecular FormulaC11H7F3O
Molecular Weight212.17 g/mol
Exact Mass212.04
IUPAC Name1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H7F3O/c1-2-3-4-9(15)7-5-6-8(12)11(14)10(7)13/h1,5-6H,3-4H2
InChIKeyGFGPVLVMLLWGRF-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)pent-4-yn-1-one
CID 107538046
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
1-(2,3,4-trifluorophenyl)prop-2-yn-1-one
CID 114978534
5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
CID 115792229
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549
1-(2-chlorophenyl)pent-4-yn-1-one
CID 63656903
1-(4-fluoro-3-methylphenyl)pent-4-yn-1-one
CID 63656708
1-(2-bromo-5-fluorophenyl)pent-4-yn-1-one
CID 114972824
2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 116606703
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 103147247
1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 107957339

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
The IUPAC name of 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one (CID 114972807) is 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one is C#CCCC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
The InChIKey is GFGPVLVMLLWGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O/c1-2-3-4-9(15)7-5-6-8(12)11(14)10(7)13/h1,5-6H,3-4H2.
What are the key properties of 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one has a molecular weight of 212.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenyl)pent-4-yn-1-one is sourced from PubChem (CID 114972807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).