1,3-difluoro-2-pent-4-yn-2-ylbenzene

C11H10F2 — CID 83925354

IUPAC1,3-difluoro-2-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1c(F)cccc1F
InChIInChI=1S/C11H10F2/c1-3-5-8(2)11-9(12)6-4-7-10(11)13/h1,4,6-8H,5H2,2H3
InChIKeyXMANRITUBMXVIQ-UHFFFAOYSA-N
MW180.20 g/mol
LogP3.09
Rot. Bonds2

About 1,3-difluoro-2-pent-4-yn-2-ylbenzene

1,3-difluoro-2-pent-4-yn-2-ylbenzene (PubChem CID 83925354) has the molecular formula C11H10F2 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1,3-difluoro-2-pent-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-pent-4-yn-2-ylbenzene
PubChem CID83925354
Molecular FormulaC11H10F2
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1,3-difluoro-2-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1c(F)cccc1F
InChIInChI=1S/C11H10F2/c1-3-5-8(2)11-9(12)6-4-7-10(11)13/h1,4,6-8H,5H2,2H3
InChIKeyXMANRITUBMXVIQ-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 53.09
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-butan-2-yl-1,3-difluorobenzene
CID 56605716
2-(4-bromobutan-2-yl)-1,3-difluorobenzene
CID 83925329
3-(2,6-difluorophenyl)butane-1-thiol
CID 83925324
1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
CID 114887283
2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene
CID 83925728
1,3-difluoro-2-[(Z)-hex-4-en-2-yl]benzene
CID 83925405
1-(2,6-difluorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60903674
1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
CID 114977890
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255
5-(2,6-difluorophenyl)hexan-2-one
CID 83925322
1-(2,6-difluorophenyl)ethanol
CID 5012075
2-pent-4-yn-2-ylthiophene
CID 83934777

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-pent-4-yn-2-ylbenzene?
The IUPAC name of 1,3-difluoro-2-pent-4-yn-2-ylbenzene (CID 83925354) is 1,3-difluoro-2-pent-4-yn-2-ylbenzene.
What is the SMILES notation for 1,3-difluoro-2-pent-4-yn-2-ylbenzene?
The canonical SMILES for 1,3-difluoro-2-pent-4-yn-2-ylbenzene is C#CCC(C)c1c(F)cccc1F.
What is the InChIKey of 1,3-difluoro-2-pent-4-yn-2-ylbenzene?
The InChIKey is XMANRITUBMXVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2/c1-3-5-8(2)11-9(12)6-4-7-10(11)13/h1,4,6-8H,5H2,2H3.
What are the key properties of 1,3-difluoro-2-pent-4-yn-2-ylbenzene?
1,3-difluoro-2-pent-4-yn-2-ylbenzene has a molecular weight of 180.20 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-pent-4-yn-2-ylbenzene is sourced from PubChem (CID 83925354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).