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

C9H3F3O — CID 114978534

IUPAC1-(2,3,4-trifluorophenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H3F3O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h1,3-4H
InChIKeyWQBFMTNDWKNITK-UHFFFAOYSA-N
MW184.12 g/mol
LogP1.92
Rot. Bonds1

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

1-(2,3,4-trifluorophenyl)prop-2-yn-1-one (PubChem CID 114978534) has the molecular formula C9H3F3O and a molecular weight of 184.12 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)prop-2-yn-1-one
PubChem CID114978534
Molecular FormulaC9H3F3O
Molecular Weight184.12 g/mol
Exact Mass184.01
IUPAC Name1-(2,3,4-trifluorophenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H3F3O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h1,3-4H
InChIKeyWQBFMTNDWKNITK-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779
2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 116606703
(2,3,4,5,6-pentafluorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 141431746
N,2,3,4-tetrafluorobenzamide
CID 91055455
1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
CID 114978563
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
2,3-difluoro-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
CID 53425745
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094
(2,6-difluorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 79522795
(2-fluorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 55181517
(2,2,3,3-tetramethylcyclopropyl)-(2,3,4-trifluorophenyl)methanone
CID 114971637

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one (CID 114978534) is 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one is C#CC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one?
The InChIKey is WQBFMTNDWKNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h1,3-4H.
What are the key properties of 1-(2,3,4-trifluorophenyl)prop-2-yn-1-one?
1-(2,3,4-trifluorophenyl)prop-2-yn-1-one has a molecular weight of 184.12 g/mol, XLogP of 1.92, 1 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)prop-2-yn-1-one is sourced from PubChem (CID 114978534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).