1-adamantylmethyl 2-fluoropropanoate

C14H21FO2 — CID 58225758

IUPAC1-adamantylmethyl 2-fluoropropanoate
SMILESCC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21FO2/c1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3
InChIKeyYSLHONGOHLXTGB-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.10
Rot. Bonds3

About 1-adamantylmethyl 2-fluoropropanoate

1-adamantylmethyl 2-fluoropropanoate (PubChem CID 58225758) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-adamantylmethyl 2-fluoropropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-fluoropropanoate
PubChem CID58225758
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name1-adamantylmethyl 2-fluoropropanoate
SMILESCC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21FO2/c1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3
InChIKeyYSLHONGOHLXTGB-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-fluoropropanoate?
The IUPAC name of 1-adamantylmethyl 2-fluoropropanoate (CID 58225758) is 1-adamantylmethyl 2-fluoropropanoate.
What is the SMILES notation for 1-adamantylmethyl 2-fluoropropanoate?
The canonical SMILES for 1-adamantylmethyl 2-fluoropropanoate is CC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-fluoropropanoate?
The InChIKey is YSLHONGOHLXTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3.
What are the key properties of 1-adamantylmethyl 2-fluoropropanoate?
1-adamantylmethyl 2-fluoropropanoate has a molecular weight of 240.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-fluoropropanoate is sourced from PubChem (CID 58225758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).