3-ethyl-3-(4-fluorobutyl)oxetan-2-one

C9H15FO2 — CID 154715931

IUPAC3-ethyl-3-(4-fluorobutyl)oxetan-2-one
SMILESCCC1(CCCCF)COC1=O
InChIInChI=1S/C9H15FO2/c1-2-9(5-3-4-6-10)7-12-8(9)11/h2-7H2,1H3
InChIKeyZNISSAWJQILDSE-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.08
Rot. Bonds5

About 3-ethyl-3-(4-fluorobutyl)oxetan-2-one

3-ethyl-3-(4-fluorobutyl)oxetan-2-one (PubChem CID 154715931) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is 3-ethyl-3-(4-fluorobutyl)oxetan-2-one.

Molecular Properties

Compound Name3-ethyl-3-(4-fluorobutyl)oxetan-2-one
PubChem CID154715931
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Name3-ethyl-3-(4-fluorobutyl)oxetan-2-one
SMILESCCC1(CCCCF)COC1=O
InChIInChI=1S/C9H15FO2/c1-2-9(5-3-4-6-10)7-12-8(9)11/h2-7H2,1H3
InChIKeyZNISSAWJQILDSE-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-3-ethyloxetan-2-one
CID 21818383
alpha-Methyl-alpha-pentyl-beta-propiolactone
CID 91001467
Methyl 1-(4-fluorobutyl)cyclobutane-1-carboxylate
CID 20334288
Ethyl 2-acetyl-6-fluoro-2-methylhexanoate
CID 58077863
3-Ethyl-3-propyl 2-oxetanone
CID 129692758
Diethyl ethyl(4-fluorobutyl)malonate
CID 3029214
3,3-Dipropyloxetan-2-one
CID 21162651
3-Ethyl-3-(3-methylbutyl)oxetan-2-one
CID 21430206
3,3-Dibutyloxetane-2,4-dione
CID 21749237
Methyl 3-butyloxetane-3-carboxylate
CID 85957421
3,3-Dibutyloxetan-2-one
CID 86180401
3-Butyl-3-pentyloxetan-2-one
CID 117929881

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(4-fluorobutyl)oxetan-2-one?
The IUPAC name of 3-ethyl-3-(4-fluorobutyl)oxetan-2-one (CID 154715931) is 3-ethyl-3-(4-fluorobutyl)oxetan-2-one.
What is the SMILES notation for 3-ethyl-3-(4-fluorobutyl)oxetan-2-one?
The canonical SMILES for 3-ethyl-3-(4-fluorobutyl)oxetan-2-one is CCC1(CCCCF)COC1=O.
What is the InChIKey of 3-ethyl-3-(4-fluorobutyl)oxetan-2-one?
The InChIKey is ZNISSAWJQILDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-2-9(5-3-4-6-10)7-12-8(9)11/h2-7H2,1H3.
What are the key properties of 3-ethyl-3-(4-fluorobutyl)oxetan-2-one?
3-ethyl-3-(4-fluorobutyl)oxetan-2-one has a molecular weight of 174.21 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(4-fluorobutyl)oxetan-2-one is sourced from PubChem (CID 154715931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).