1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane

C13H21F — CID 534813

IUPAC1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane
SMILESCC(C)(C)C#CC1(F)C(C)(C)C1(C)C
InChIInChI=1S/C13H21F/c1-10(2,3)8-9-13(14)11(4,5)12(13,6)7/h1-7H3
InChIKeyROZDKZOBYQFRDS-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.81
Rot. Bonds

About 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane

1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane (PubChem CID 534813) has the molecular formula C13H21F and a molecular weight of 196.31 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane
PubChem CID534813
Molecular FormulaC13H21F
Molecular Weight196.31 g/mol
Exact Mass196.16
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane
SMILESCC(C)(C)C#CC1(F)C(C)(C)C1(C)C
InChIInChI=1S/C13H21F/c1-10(2,3)8-9-13(14)11(4,5)12(13,6)7/h1-7H3
InChIKeyROZDKZOBYQFRDS-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.81
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 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane (CID 534813) is 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane is CC(C)(C)C#CC1(F)C(C)(C)C1(C)C.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane?
The InChIKey is ROZDKZOBYQFRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F/c1-10(2,3)8-9-13(14)11(4,5)12(13,6)7/h1-7H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane?
1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane has a molecular weight of 196.31 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-1-fluoro-2,2,3,3-tetramethylcyclopropane is sourced from PubChem (CID 534813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).