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

C13H14F2 — CID 83925513

IUPAC1,2-difluoro-3-hept-1-yn-4-ylbenzene
SMILESC#CCC(CCC)c1cccc(F)c1F
InChIInChI=1S/C13H14F2/c1-3-6-10(7-4-2)11-8-5-9-12(14)13(11)15/h1,5,8-10H,4,6-7H2,2H3
InChIKeyWXEFKKIRLCJTHG-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.87
Rot. Bonds4

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

1,2-difluoro-3-hept-1-yn-4-ylbenzene (PubChem CID 83925513) has the molecular formula C13H14F2 and a molecular weight of 208.25 g/mol. Its IUPAC name is 1,2-difluoro-3-hept-1-yn-4-ylbenzene.

Molecular Properties

Compound Name1,2-difluoro-3-hept-1-yn-4-ylbenzene
PubChem CID83925513
Molecular FormulaC13H14F2
Molecular Weight208.25 g/mol
Exact Mass208.11
IUPAC Name1,2-difluoro-3-hept-1-yn-4-ylbenzene
SMILESC#CCC(CCC)c1cccc(F)c1F
InChIInChI=1S/C13H14F2/c1-3-6-10(7-4-2)11-8-5-9-12(14)13(11)15/h1,5,8-10H,4,6-7H2,2H3
InChIKeyWXEFKKIRLCJTHG-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.87
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

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2-(2,3-difluorophenyl)butan-1-amine
CID 130760393
1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene
CID 83932475
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
4-hept-1-yn-4-yl-3-methylphenol
CID 83923362
1,2-difluoro-3-hept-4-yn-2-ylbenzene
CID 83925511
2-(2,3-difluorophenyl)-N-propylhexan-3-amine
CID 114059600
1-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957
1,3-difluoro-2-pent-4-yn-2-ylbenzene
CID 83925354
1-(1-bromoheptyl)-2,3-difluorobenzene
CID 10989939
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-hept-1-yn-4-ylbenzene?
The IUPAC name of 1,2-difluoro-3-hept-1-yn-4-ylbenzene (CID 83925513) is 1,2-difluoro-3-hept-1-yn-4-ylbenzene.
What is the SMILES notation for 1,2-difluoro-3-hept-1-yn-4-ylbenzene?
The canonical SMILES for 1,2-difluoro-3-hept-1-yn-4-ylbenzene is C#CCC(CCC)c1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-hept-1-yn-4-ylbenzene?
The InChIKey is WXEFKKIRLCJTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2/c1-3-6-10(7-4-2)11-8-5-9-12(14)13(11)15/h1,5,8-10H,4,6-7H2,2H3.
What are the key properties of 1,2-difluoro-3-hept-1-yn-4-ylbenzene?
1,2-difluoro-3-hept-1-yn-4-ylbenzene has a molecular weight of 208.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-hept-1-yn-4-ylbenzene is sourced from PubChem (CID 83925513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).