2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene

C12H13F — CID 83925728

IUPAC2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccc(C)cc1F
InChIInChI=1S/C12H13F/c1-4-5-10(3)11-7-6-9(2)8-12(11)13/h1,6-8,10H,5H2,2-3H3
InChIKeyNURIUUZVZAVEGY-UHFFFAOYSA-N
MW176.23 g/mol
LogP3.26
Rot. Bonds2

About 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene

2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene (PubChem CID 83925728) has the molecular formula C12H13F and a molecular weight of 176.23 g/mol. Its IUPAC name is 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene.

Molecular Properties

Compound Name2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene
PubChem CID83925728
Molecular FormulaC12H13F
Molecular Weight176.23 g/mol
Exact Mass176.10
IUPAC Name2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccc(C)cc1F
InChIInChI=1S/C12H13F/c1-4-5-10(3)11-7-6-9(2)8-12(11)13/h1,6-8,10H,5H2,2-3H3
InChIKeyNURIUUZVZAVEGY-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene 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

1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
CID 165138554
1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977493
2-fluoro-1-[(Z)-hept-4-en-2-yl]-4-methylbenzene
CID 83925790
3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
5-(2-fluoro-4-methylphenyl)hexan-2-one
CID 83925693
(2-fluoro-4-methylphenyl)methanediol
CID 129136979
1,3-difluoro-2-pent-4-yn-2-ylbenzene
CID 83925354
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171259899
1-fluoro-4-pent-4-yn-2-ylbenzene
CID 83930939
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075
2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene?
The IUPAC name of 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene (CID 83925728) is 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene.
What is the SMILES notation for 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene?
The canonical SMILES for 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene is C#CCC(C)c1ccc(C)cc1F.
What is the InChIKey of 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene?
The InChIKey is NURIUUZVZAVEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F/c1-4-5-10(3)11-7-6-9(2)8-12(11)13/h1,6-8,10H,5H2,2-3H3.
What are the key properties of 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene?
2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene has a molecular weight of 176.23 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene is sourced from PubChem (CID 83925728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).