phenyl 3-fluoroadamantane-1-carboxylate

C17H19FO2 — CID 164887828

IUPACphenyl 3-fluoroadamantane-1-carboxylate
SMILESO=C(Oc1ccccc1)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H19FO2/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15(19)20-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
InChIKeyLNKVRCXLIQUKHY-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.90
Rot. Bonds2

About phenyl 3-fluoroadamantane-1-carboxylate

phenyl 3-fluoroadamantane-1-carboxylate (PubChem CID 164887828) has the molecular formula C17H19FO2 and a molecular weight of 274.33 g/mol. Its IUPAC name is phenyl 3-fluoroadamantane-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-fluoroadamantane-1-carboxylate
PubChem CID164887828
Molecular FormulaC17H19FO2
Molecular Weight274.33 g/mol
Exact Mass274.14
IUPAC Namephenyl 3-fluoroadamantane-1-carboxylate
SMILESO=C(Oc1ccccc1)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H19FO2/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15(19)20-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
InChIKeyLNKVRCXLIQUKHY-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-fluoroadamantane-1-carboxylate?
The IUPAC name of phenyl 3-fluoroadamantane-1-carboxylate (CID 164887828) is phenyl 3-fluoroadamantane-1-carboxylate.
What is the SMILES notation for phenyl 3-fluoroadamantane-1-carboxylate?
The canonical SMILES for phenyl 3-fluoroadamantane-1-carboxylate is O=C(Oc1ccccc1)C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of phenyl 3-fluoroadamantane-1-carboxylate?
The InChIKey is LNKVRCXLIQUKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO2/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15(19)20-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2.
What are the key properties of phenyl 3-fluoroadamantane-1-carboxylate?
phenyl 3-fluoroadamantane-1-carboxylate has a molecular weight of 274.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-fluoroadamantane-1-carboxylate is sourced from PubChem (CID 164887828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).