4-ethynyl-2-fluoro-1-pent-1-ynylbenzene

C13H11F — CID 139681887

IUPAC4-ethynyl-2-fluoro-1-pent-1-ynylbenzene
SMILESC#Cc1ccc(C#CCCC)c(F)c1
InChIInChI=1S/C13H11F/c1-3-5-6-7-12-9-8-11(4-2)10-13(12)14/h2,8-10H,3,5H2,1H3
InChIKeyBKOXPZAGJOITPQ-UHFFFAOYSA-N
MW186.23 g/mol
LogP2.96
Rot. Bonds1

About 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene

4-ethynyl-2-fluoro-1-pent-1-ynylbenzene (PubChem CID 139681887) has the molecular formula C13H11F and a molecular weight of 186.23 g/mol. Its IUPAC name is 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene.

Molecular Properties

Compound Name4-ethynyl-2-fluoro-1-pent-1-ynylbenzene
PubChem CID139681887
Molecular FormulaC13H11F
Molecular Weight186.23 g/mol
Exact Mass186.08
IUPAC Name4-ethynyl-2-fluoro-1-pent-1-ynylbenzene
SMILESC#Cc1ccc(C#CCCC)c(F)c1
InChIInChI=1S/C13H11F/c1-3-5-6-7-12-9-8-11(4-2)10-13(12)14/h2,8-10H,3,5H2,1H3
InChIKeyBKOXPZAGJOITPQ-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 52.96
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

2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65369091
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
4-ethynyl-2-fluoro-N-methylaniline
CID 55300171
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene?
The IUPAC name of 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene (CID 139681887) is 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene.
What is the SMILES notation for 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene?
The canonical SMILES for 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene is C#Cc1ccc(C#CCCC)c(F)c1.
What is the InChIKey of 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene?
The InChIKey is BKOXPZAGJOITPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F/c1-3-5-6-7-12-9-8-11(4-2)10-13(12)14/h2,8-10H,3,5H2,1H3.
What are the key properties of 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene?
4-ethynyl-2-fluoro-1-pent-1-ynylbenzene has a molecular weight of 186.23 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-fluoro-1-pent-1-ynylbenzene is sourced from PubChem (CID 139681887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).