2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one

C14H15FO3 — CID 117060691

IUPAC2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one
SMILESO=C1OC2(CCCC2)OC1Cc1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c15-11-5-3-10(4-6-11)9-12-13(16)18-14(17-12)7-1-2-8-14/h3-6,12H,1-2,7-9H2
InChIKeyPGNQKZOQNCZXKQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.58
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one

2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one (PubChem CID 117060691) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one
PubChem CID117060691
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one
SMILESO=C1OC2(CCCC2)OC1Cc1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c15-11-5-3-10(4-6-11)9-12-13(16)18-14(17-12)7-1-2-8-14/h3-6,12H,1-2,7-9H2
InChIKeyPGNQKZOQNCZXKQ-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethyl-1,4-dioxaspiro[4.5]decan-3-one
CID 7559497
(3R,5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-propyloxolan-2-one
CID 57005582
3-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-8-azaspiro[4.5]decan-2-one
CID 67987563
3-[(4-fluorophenyl)methyl]piperazin-2-one
CID 45037424
1-fluoro-4-[(1-fluorocyclopentyl)methyl]benzene
CID 84720734
3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 17129620
3-[(4-fluorophenyl)methyl]cyclohexan-1-one
CID 13439748
(3R)-3-[(4-fluorophenyl)methyl]piperidin-2-one
CID 93477738
(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one
CID 90372005
3-[(4-fluorophenyl)methyl]oxan-4-one
CID 71648918
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
(1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 73354233

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one (CID 117060691) is 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one is O=C1OC2(CCCC2)OC1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one?
The InChIKey is PGNQKZOQNCZXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c15-11-5-3-10(4-6-11)9-12-13(16)18-14(17-12)7-1-2-8-14/h3-6,12H,1-2,7-9H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one?
2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one has a molecular weight of 250.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonan-3-one is sourced from PubChem (CID 117060691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).