1,3-difluorooct-1-yne

C8H12F2 — CID 90375401

IUPAC1,3-difluorooct-1-yne
SMILESCCCCCC(F)C#CF
InChIInChI=1S/C8H12F2/c1-2-3-4-5-8(10)6-7-9/h8H,2-5H2,1H3
InChIKeyPHRGILHPYBRFCZ-UHFFFAOYSA-N
MW146.18 g/mol
LogP2.84
Rot. Bonds4

About 1,3-difluorooct-1-yne

1,3-difluorooct-1-yne (PubChem CID 90375401) has the molecular formula C8H12F2 and a molecular weight of 146.18 g/mol. Its IUPAC name is 1,3-difluorooct-1-yne.

Molecular Properties

Compound Name1,3-difluorooct-1-yne
PubChem CID90375401
Molecular FormulaC8H12F2
Molecular Weight146.18 g/mol
Exact Mass146.09
IUPAC Name1,3-difluorooct-1-yne
SMILESCCCCCC(F)C#CF
InChIInChI=1S/C8H12F2/c1-2-3-4-5-8(10)6-7-9/h8H,2-5H2,1H3
InChIKeyPHRGILHPYBRFCZ-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluorooct-1-yne?
The IUPAC name of 1,3-difluorooct-1-yne (CID 90375401) is 1,3-difluorooct-1-yne.
What is the SMILES notation for 1,3-difluorooct-1-yne?
The canonical SMILES for 1,3-difluorooct-1-yne is CCCCCC(F)C#CF.
What is the InChIKey of 1,3-difluorooct-1-yne?
The InChIKey is PHRGILHPYBRFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2/c1-2-3-4-5-8(10)6-7-9/h8H,2-5H2,1H3.
What are the key properties of 1,3-difluorooct-1-yne?
1,3-difluorooct-1-yne has a molecular weight of 146.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluorooct-1-yne is sourced from PubChem (CID 90375401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).