1-(1-fluoroprop-2-ynyl)adamantane

C13H17F — CID 122369016

IUPAC1-(1-fluoroprop-2-ynyl)adamantane
SMILESC#CC(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h1,9-12H,3-8H2
InChIKeyLFMAJWVDROVRFI-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.17
Rot. Bonds1

About 1-(1-fluoroprop-2-ynyl)adamantane

1-(1-fluoroprop-2-ynyl)adamantane (PubChem CID 122369016) has the molecular formula C13H17F and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-(1-fluoroprop-2-ynyl)adamantane.

Molecular Properties

Compound Name1-(1-fluoroprop-2-ynyl)adamantane
PubChem CID122369016
Molecular FormulaC13H17F
Molecular Weight192.28 g/mol
Exact Mass192.13
IUPAC Name1-(1-fluoroprop-2-ynyl)adamantane
SMILESC#CC(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h1,9-12H,3-8H2
InChIKeyLFMAJWVDROVRFI-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.17
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-(1-fluoroprop-2-ynyl)adamantane?
The IUPAC name of 1-(1-fluoroprop-2-ynyl)adamantane (CID 122369016) is 1-(1-fluoroprop-2-ynyl)adamantane.
What is the SMILES notation for 1-(1-fluoroprop-2-ynyl)adamantane?
The canonical SMILES for 1-(1-fluoroprop-2-ynyl)adamantane is C#CC(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-fluoroprop-2-ynyl)adamantane?
The InChIKey is LFMAJWVDROVRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h1,9-12H,3-8H2.
What are the key properties of 1-(1-fluoroprop-2-ynyl)adamantane?
1-(1-fluoroprop-2-ynyl)adamantane has a molecular weight of 192.28 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroprop-2-ynyl)adamantane is sourced from PubChem (CID 122369016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).