1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane

C14H19F3O — CID 22320012

IUPAC1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane
SMILESC=CC12CC3CC(C1)C(OC)(C(F)(F)F)C(C3)C2
InChIInChI=1S/C14H19F3O/c1-3-12-6-9-4-10(7-12)13(18-2,14(15,16)17)11(5-9)8-12/h3,9-11H,1,4-8H2,2H3
InChIKeyHIYTUXXMFDLZIL-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.95
Rot. Bonds2

About 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane

1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane (PubChem CID 22320012) has the molecular formula C14H19F3O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane
PubChem CID22320012
Molecular FormulaC14H19F3O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane
SMILESC=CC12CC3CC(C1)C(OC)(C(F)(F)F)C(C3)C2
InChIInChI=1S/C14H19F3O/c1-3-12-6-9-4-10(7-12)13(18-2,14(15,16)17)11(5-9)8-12/h3,9-11H,1,4-8H2,2H3
InChIKeyHIYTUXXMFDLZIL-UHFFFAOYSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane?
The IUPAC name of 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane (CID 22320012) is 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane.
What is the SMILES notation for 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane?
The canonical SMILES for 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane is C=CC12CC3CC(C1)C(OC)(C(F)(F)F)C(C3)C2.
What is the InChIKey of 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane?
The InChIKey is HIYTUXXMFDLZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O/c1-3-12-6-9-4-10(7-12)13(18-2,14(15,16)17)11(5-9)8-12/h3,9-11H,1,4-8H2,2H3.
What are the key properties of 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane?
1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane has a molecular weight of 260.30 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-methoxy-4-(trifluoromethyl)adamantane is sourced from PubChem (CID 22320012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).