1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one

C11H9ClFNO — CID 116825514

IUPAC1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO/c1-14(2)6-5-11(15)8-3-4-10(13)9(12)7-8/h3-4,7H,1-2H3
InChIKeyKJHRFBSNHYMGGW-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.18
Rot. Bonds1

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

1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one (PubChem CID 116825514) has the molecular formula C11H9ClFNO and a molecular weight of 225.65 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one
PubChem CID116825514
Molecular FormulaC11H9ClFNO
Molecular Weight225.65 g/mol
Exact Mass225.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO/c1-14(2)6-5-11(15)8-3-4-10(13)9(12)7-8/h3-4,7H,1-2H3
InChIKeyKJHRFBSNHYMGGW-UHFFFAOYSA-N
XLogP2.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825445
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid
CID 79729081
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one
CID 134922740
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
(3-chloro-4-fluorophenyl)-(3,5-dimethylphenyl)methanone
CID 55186407
(3-chloro-4-fluorophenyl)-(3-fluoro-4-methylphenyl)methanone
CID 113254895
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one (CID 116825514) is 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one is CN(C)C#CC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one?
The InChIKey is KJHRFBSNHYMGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO/c1-14(2)6-5-11(15)8-3-4-10(13)9(12)7-8/h3-4,7H,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one?
1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one has a molecular weight of 225.65 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one is sourced from PubChem (CID 116825514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).