1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane

C13H17F3 — CID 11310770

IUPAC1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane
SMILESC=C(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F3/c1-8(13(14,15)16)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,1-7H2
InChIKeyWPSIJTIGSQEPMQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP4.32
Rot. Bonds1

About 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane

1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane (PubChem CID 11310770) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane.

Molecular Properties

Compound Name1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane
PubChem CID11310770
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane
SMILESC=C(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F3/c1-8(13(14,15)16)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,1-7H2
InChIKeyWPSIJTIGSQEPMQ-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-adamantyl)ethenyl]adamantane
CID 14316817
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
bis(1-adamantyl)methanimine
CID 87876115
1-adamantyl(methylsulfinyl)methanone
CID 88597995
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
1-(1-adamantyl)ethylidenezirconium(2+)
CID 87775004
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489
adamantane-1-carboxamide
CID 21686
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane?
The IUPAC name of 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane (CID 11310770) is 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane.
What is the SMILES notation for 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane?
The canonical SMILES for 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane is C=C(C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane?
The InChIKey is WPSIJTIGSQEPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3/c1-8(13(14,15)16)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,1-7H2.
What are the key properties of 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane?
1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane has a molecular weight of 230.27 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane is sourced from PubChem (CID 11310770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).