1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

C12H21FO — CID 20555674

IUPAC1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESCCCCCC(C#CF)OC(C)(C)C
InChIInChI=1S/C12H21FO/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h11H,5-8H2,1-4H3
InChIKeyRJZCONMUJUSWCT-UHFFFAOYSA-N
MW200.30 g/mol
LogP3.68
Rot. Bonds5

About 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (PubChem CID 20555674) has the molecular formula C12H21FO and a molecular weight of 200.30 g/mol. Its IUPAC name is 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.

Molecular Properties

Compound Name1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
PubChem CID20555674
Molecular FormulaC12H21FO
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESCCCCCC(C#CF)OC(C)(C)C
InChIInChI=1S/C12H21FO/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h11H,5-8H2,1-4H3
InChIKeyRJZCONMUJUSWCT-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 53.68
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 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The IUPAC name of 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (CID 20555674) is 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.
What is the SMILES notation for 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The canonical SMILES for 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is CCCCCC(C#CF)OC(C)(C)C.
What is the InChIKey of 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The InChIKey is RJZCONMUJUSWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h11H,5-8H2,1-4H3.
What are the key properties of 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne has a molecular weight of 200.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is sourced from PubChem (CID 20555674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).