1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one

C15H8ClFO — CID 166445967

IUPAC1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C15H8ClFO/c16-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(17)9-6-11/h1-6,8-9H
InChIKeyBZSDEMUCXXDDTC-UHFFFAOYSA-N
MW258.68 g/mol
LogP3.71
Rot. Bonds1

About 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one

1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one (PubChem CID 166445967) has the molecular formula C15H8ClFO and a molecular weight of 258.68 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
PubChem CID166445967
Molecular FormulaC15H8ClFO
Molecular Weight258.68 g/mol
Exact Mass258.02
IUPAC Name1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C15H8ClFO/c16-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(17)9-6-11/h1-6,8-9H
InChIKeyBZSDEMUCXXDDTC-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
CID 154711217
1-(2-amino-3-pyridinyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 166107863
1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one
CID 164665402
1-(2-chlorophenyl)-5-(4-fluorophenyl)pentane-1,3,5-trione
CID 10615548
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
CID 4677208
[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
CID 102363049
N-[1-(2-chlorophenyl)ethylideneamino]-4-fluorobenzamide
CID 4123308
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
(3-chloro-2-fluorophenyl)-(4-fluorophenyl)methanone
CID 64714669
5-(4-fluorophenyl)penta-2,4-diynoic acid
CID 119088669

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one (CID 166445967) is 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one is O=C(C#Cc1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one?
The InChIKey is BZSDEMUCXXDDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFO/c16-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(17)9-6-11/h1-6,8-9H.
What are the key properties of 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one?
1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one has a molecular weight of 258.68 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one is sourced from PubChem (CID 166445967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).