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

C11H11F — CID 83930939

IUPAC1-fluoro-4-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccc(F)cc1
InChIInChI=1S/C11H11F/c1-3-4-9(2)10-5-7-11(12)8-6-10/h1,5-9H,4H2,2H3
InChIKeyIOSJCXGGYKMHTH-UHFFFAOYSA-N
MW162.21 g/mol
LogP2.95
Rot. Bonds2

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

1-fluoro-4-pent-4-yn-2-ylbenzene (PubChem CID 83930939) has the molecular formula C11H11F and a molecular weight of 162.21 g/mol. Its IUPAC name is 1-fluoro-4-pent-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-4-pent-4-yn-2-ylbenzene
PubChem CID83930939
Molecular FormulaC11H11F
Molecular Weight162.21 g/mol
Exact Mass162.08
IUPAC Name1-fluoro-4-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccc(F)cc1
InChIInChI=1S/C11H11F/c1-3-4-9(2)10-5-7-11(12)8-6-10/h1,5-9H,4H2,2H3
InChIKeyIOSJCXGGYKMHTH-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
1-fluoro-4-(1-methoxybut-3-ynyl)benzene
CID 121219866
1-butan-2-yl-4-fluorobenzene
CID 11829648
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934
(2R)-2-(4-fluorophenyl)propan-1-amine;hydrochloride
CID 170910887
1,3-difluoro-2-pent-4-yn-2-ylbenzene
CID 83925354
tris[2-(4-fluorophenyl)propyl]alumane;hydrate
CID 141059383
1-(4-bromopentan-2-yl)-4-fluorobenzene
CID 64721249
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
1-fluoro-4-[(2S)-1-methoxypropan-2-yl]benzene
CID 118373947
1-fluoro-4-[(2S)-4-methylhexan-2-yl]benzene
CID 118425163
ethane;1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 143926197

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-pent-4-yn-2-ylbenzene?
The IUPAC name of 1-fluoro-4-pent-4-yn-2-ylbenzene (CID 83930939) is 1-fluoro-4-pent-4-yn-2-ylbenzene.
What is the SMILES notation for 1-fluoro-4-pent-4-yn-2-ylbenzene?
The canonical SMILES for 1-fluoro-4-pent-4-yn-2-ylbenzene is C#CCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-pent-4-yn-2-ylbenzene?
The InChIKey is IOSJCXGGYKMHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F/c1-3-4-9(2)10-5-7-11(12)8-6-10/h1,5-9H,4H2,2H3.
What are the key properties of 1-fluoro-4-pent-4-yn-2-ylbenzene?
1-fluoro-4-pent-4-yn-2-ylbenzene has a molecular weight of 162.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-pent-4-yn-2-ylbenzene is sourced from PubChem (CID 83930939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).