3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one

C20H26FNO3 — CID 159618377

IUPAC3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one
SMILESCC(C)(C)c1cc(F)ccc1OC1CN(C(=O)C2CCCC(=O)C2)C1
InChIInChI=1S/C20H26FNO3/c1-20(2,3)17-10-14(21)7-8-18(17)25-16-11-22(12-16)19(24)13-5-4-6-15(23)9-13/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3
InChIKeyMNOQXSDVZPBOFW-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.47
Rot. Bonds3

About 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one

3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one (PubChem CID 159618377) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one
PubChem CID159618377
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one
SMILESCC(C)(C)c1cc(F)ccc1OC1CN(C(=O)C2CCCC(=O)C2)C1
InChIInChI=1S/C20H26FNO3/c1-20(2,3)17-10-14(21)7-8-18(17)25-16-11-22(12-16)19(24)13-5-4-6-15(23)9-13/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3
InChIKeyMNOQXSDVZPBOFW-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one
CID 159958714
1-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-hydroxybutan-1-one
CID 126490645
[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 59577303
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
4-(2-tert-butyl-4-fluorophenoxy)piperidine
CID 46941721
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
CID 59577027
(4S)-1-tert-butyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
CID 97156288
4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
CID 59577046
(4R)-1-tert-butyl-4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
CID 97154166
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
CID 59577235
cyclobutyl-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818774
3-(4-fluorobenzoyl)cyclohexan-1-one
CID 79625702

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one?
The IUPAC name of 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one (CID 159618377) is 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one.
What is the SMILES notation for 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one?
The canonical SMILES for 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one is CC(C)(C)c1cc(F)ccc1OC1CN(C(=O)C2CCCC(=O)C2)C1.
What is the InChIKey of 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one?
The InChIKey is MNOQXSDVZPBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-20(2,3)17-10-14(21)7-8-18(17)25-16-11-22(12-16)19(24)13-5-4-6-15(23)9-13/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3.
What are the key properties of 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one?
3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one has a molecular weight of 347.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 159618377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).