1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one

C12H11FO — CID 63656892

IUPAC1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H11FO/c1-3-4-5-12(14)10-7-6-9(2)11(13)8-10/h1,6-8H,4-5H2,2H3
InChIKeyABHZSWCVDGGDDY-UHFFFAOYSA-N
MW190.22 g/mol
LogP2.73
Rot. Bonds3

About 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one

1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one (PubChem CID 63656892) has the molecular formula C12H11FO and a molecular weight of 190.22 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one
PubChem CID63656892
Molecular FormulaC12H11FO
Molecular Weight190.22 g/mol
Exact Mass190.08
IUPAC Name1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H11FO/c1-3-4-5-12(14)10-7-6-9(2)11(13)8-10/h1,6-8H,4-5H2,2H3
InChIKeyABHZSWCVDGGDDY-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)pent-4-yn-1-one
CID 63656708
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
4-amino-1-(3-fluoro-4-methylphenyl)pentan-1-one
CID 107129738
5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107129842
2-(4-bromophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 60797592
2-(4-aminophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 107129670
4-methyl-7-pent-4-ynoylchromen-2-one
CID 164951282
1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
CID 114972846
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
1-(3-fluoro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 107129938
1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one (CID 63656892) is 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one is C#CCCC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one?
The InChIKey is ABHZSWCVDGGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO/c1-3-4-5-12(14)10-7-6-9(2)11(13)8-10/h1,6-8H,4-5H2,2H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one?
1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one has a molecular weight of 190.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one is sourced from PubChem (CID 63656892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).