1,1,1-trifluoro-7-methoxyhept-2-yne

C8H11F3O — CID 91415513

IUPAC1,1,1-trifluoro-7-methoxyhept-2-yne
SMILESCOCCCCC#CC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-12-7-5-3-2-4-6-8(9,10)11/h2-3,5,7H2,1H3
InChIKeyKFSXGPALTIDWNV-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.37
Rot. Bonds4

About 1,1,1-trifluoro-7-methoxyhept-2-yne

1,1,1-trifluoro-7-methoxyhept-2-yne (PubChem CID 91415513) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-methoxyhept-2-yne.

Molecular Properties

Compound Name1,1,1-trifluoro-7-methoxyhept-2-yne
PubChem CID91415513
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name1,1,1-trifluoro-7-methoxyhept-2-yne
SMILESCOCCCCC#CC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-12-7-5-3-2-4-6-8(9,10)11/h2-3,5,7H2,1H3
InChIKeyKFSXGPALTIDWNV-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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CID 65091968
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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-methoxyhept-2-yne?
The IUPAC name of 1,1,1-trifluoro-7-methoxyhept-2-yne (CID 91415513) is 1,1,1-trifluoro-7-methoxyhept-2-yne.
What is the SMILES notation for 1,1,1-trifluoro-7-methoxyhept-2-yne?
The canonical SMILES for 1,1,1-trifluoro-7-methoxyhept-2-yne is COCCCCC#CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-methoxyhept-2-yne?
The InChIKey is KFSXGPALTIDWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-12-7-5-3-2-4-6-8(9,10)11/h2-3,5,7H2,1H3.
What are the key properties of 1,1,1-trifluoro-7-methoxyhept-2-yne?
1,1,1-trifluoro-7-methoxyhept-2-yne has a molecular weight of 180.17 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-methoxyhept-2-yne is sourced from PubChem (CID 91415513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).