1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one

C10H7FO — CID 166111651

IUPAC1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1c(C)cccc1F
InChIInChI=1S/C10H7FO/c1-3-9(12)10-7(2)5-4-6-8(10)11/h1,4-6H,2H3
InChIKeyOBLZBWOFYNTGPP-UHFFFAOYSA-N
MW162.16 g/mol
LogP1.95
Rot. Bonds1

About 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one

1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one (PubChem CID 166111651) has the molecular formula C10H7FO and a molecular weight of 162.16 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one
PubChem CID166111651
Molecular FormulaC10H7FO
Molecular Weight162.16 g/mol
Exact Mass162.05
IUPAC Name1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1c(C)cccc1F
InChIInChI=1S/C10H7FO/c1-3-9(12)10-7(2)5-4-6-8(10)11/h1,4-6H,2H3
InChIKeyOBLZBWOFYNTGPP-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-methylbenzoic acid
CID 13478132
ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene
CID 163302643
2-fluoro-6-methyl-N-methylsulfinylbenzamide
CID 169268764
2,6-dimethylbenzoyl fluoride
CID 23235034
propyl 2-fluoro-6-methylbenzoate
CID 135122544
2,6-dimethyl-N-prop-2-ynylbenzamide
CID 103767922
2-fluoro-3-methyl-N-prop-2-ynylbenzamide
CID 80717864
2,6-dimethylbenzoyl iodide
CID 87941795
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
2-[(2-fluoro-6-hydroxybenzoyl)amino]-6-methylbenzoic acid
CID 107013606
(2-chloro-6-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methanone
CID 81156620
ethyl 2,6-difluorobenzoate
CID 519631

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one (CID 166111651) is 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one is C#CC(=O)c1c(C)cccc1F.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one?
The InChIKey is OBLZBWOFYNTGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO/c1-3-9(12)10-7(2)5-4-6-8(10)11/h1,4-6H,2H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one?
1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one has a molecular weight of 162.16 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 166111651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).