5-(2,2-difluoroethoxy)-3-methylpent-1-yne

C8H12F2O — CID 122462381

IUPAC5-(2,2-difluoroethoxy)-3-methylpent-1-yne
SMILESC#CC(C)CCOCC(F)F
InChIInChI=1S/C8H12F2O/c1-3-7(2)4-5-11-6-8(9)10/h1,7-8H,4-6H2,2H3
InChIKeyIUCJFIALTHEPBN-UHFFFAOYSA-N
MW162.18 g/mol
LogP1.93
Rot. Bonds5

About 5-(2,2-difluoroethoxy)-3-methylpent-1-yne

5-(2,2-difluoroethoxy)-3-methylpent-1-yne (PubChem CID 122462381) has the molecular formula C8H12F2O and a molecular weight of 162.18 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-3-methylpent-1-yne.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-3-methylpent-1-yne
PubChem CID122462381
Molecular FormulaC8H12F2O
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name5-(2,2-difluoroethoxy)-3-methylpent-1-yne
SMILESC#CC(C)CCOCC(F)F
InChIInChI=1S/C8H12F2O/c1-3-7(2)4-5-11-6-8(9)10/h1,7-8H,4-6H2,2H3
InChIKeyIUCJFIALTHEPBN-UHFFFAOYSA-N
XLogP1.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-3-methylpent-1-yne?
The IUPAC name of 5-(2,2-difluoroethoxy)-3-methylpent-1-yne (CID 122462381) is 5-(2,2-difluoroethoxy)-3-methylpent-1-yne.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-3-methylpent-1-yne?
The canonical SMILES for 5-(2,2-difluoroethoxy)-3-methylpent-1-yne is C#CC(C)CCOCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethoxy)-3-methylpent-1-yne?
The InChIKey is IUCJFIALTHEPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O/c1-3-7(2)4-5-11-6-8(9)10/h1,7-8H,4-6H2,2H3.
What are the key properties of 5-(2,2-difluoroethoxy)-3-methylpent-1-yne?
5-(2,2-difluoroethoxy)-3-methylpent-1-yne has a molecular weight of 162.18 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-3-methylpent-1-yne is sourced from PubChem (CID 122462381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).