methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate

C10H15FO2 — CID 12765156

IUPACmethyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(F)(CC1)CC2
InChIInChI=1S/C10H15FO2/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h2-7H2,1H3
InChIKeyRHFABEWFSICBIK-UHFFFAOYSA-N
MW186.23 g/mol
LogP2.22
Rot. Bonds1

About methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate

methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate (PubChem CID 12765156) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate
PubChem CID12765156
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Namemethyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(F)(CC1)CC2
InChIInChI=1S/C10H15FO2/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h2-7H2,1H3
InChIKeyRHFABEWFSICBIK-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate (CID 12765156) is methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(F)(CC1)CC2.
What is the InChIKey of methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is RHFABEWFSICBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO2/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h2-7H2,1H3.
What are the key properties of methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate?
methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 186.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 12765156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).