4-fluorohepta-1,6-diyne

C7H7F — CID 175938246

IUPAC4-fluorohepta-1,6-diyne
SMILESC#CCC(F)CC#C
InChIInChI=1S/C7H7F/c1-3-5-7(8)6-4-2/h1-2,7H,5-6H2
InChIKeyAJEHFCUXEZENMN-UHFFFAOYSA-N
MW110.13 g/mol
LogP1.37
Rot. Bonds2

About 4-fluorohepta-1,6-diyne

4-fluorohepta-1,6-diyne (PubChem CID 175938246) has the molecular formula C7H7F and a molecular weight of 110.13 g/mol. Its IUPAC name is 4-fluorohepta-1,6-diyne.

Molecular Properties

Compound Name4-fluorohepta-1,6-diyne
PubChem CID175938246
Molecular FormulaC7H7F
Molecular Weight110.13 g/mol
Exact Mass110.05
IUPAC Name4-fluorohepta-1,6-diyne
SMILESC#CCC(F)CC#C
InChIInChI=1S/C7H7F/c1-3-5-7(8)6-4-2/h1-2,7H,5-6H2
InChIKeyAJEHFCUXEZENMN-UHFFFAOYSA-N
XLogP1.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.13
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorohepta-1,6-diyne?
The IUPAC name of 4-fluorohepta-1,6-diyne (CID 175938246) is 4-fluorohepta-1,6-diyne.
What is the SMILES notation for 4-fluorohepta-1,6-diyne?
The canonical SMILES for 4-fluorohepta-1,6-diyne is C#CCC(F)CC#C.
What is the InChIKey of 4-fluorohepta-1,6-diyne?
The InChIKey is AJEHFCUXEZENMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F/c1-3-5-7(8)6-4-2/h1-2,7H,5-6H2.
What are the key properties of 4-fluorohepta-1,6-diyne?
4-fluorohepta-1,6-diyne has a molecular weight of 110.13 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorohepta-1,6-diyne is sourced from PubChem (CID 175938246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).