benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C17H21FO4 — CID 118435813

IUPACbenzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)C1(CF)CCC2(CC1)OCCO2
InChIInChI=1S/C17H21FO4/c18-13-16(6-8-17(9-7-16)21-10-11-22-17)15(19)20-12-14-4-2-1-3-5-14/h1-5H,6-13H2
InChIKeyJPAKIAMVONBREB-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.00
Rot. Bonds4

About benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 118435813) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID118435813
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Namebenzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)C1(CF)CCC2(CC1)OCCO2
InChIInChI=1S/C17H21FO4/c18-13-16(6-8-17(9-7-16)21-10-11-22-17)15(19)20-12-14-4-2-1-3-5-14/h1-5H,6-13H2
InChIKeyJPAKIAMVONBREB-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 118435813) is benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is O=C(OCc1ccccc1)C1(CF)CCC2(CC1)OCCO2.
What is the InChIKey of benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is JPAKIAMVONBREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4/c18-13-16(6-8-17(9-7-16)21-10-11-22-17)15(19)20-12-14-4-2-1-3-5-14/h1-5H,6-13H2.
What are the key properties of benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 308.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 118435813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).