4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one

C14H15F4NO2 — CID 137499441

IUPAC4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one
SMILESCOC1(c2ccc(F)cc2)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H15F4NO2/c1-21-13(10-2-4-11(15)5-3-10)8-19(9-13)12(20)6-7-14(16,17)18/h2-5H,6-9H2,1H3
InChIKeyXIWNZHCWBATEMY-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.85
Rot. Bonds4

About 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one (PubChem CID 137499441) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one
PubChem CID137499441
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one
SMILESCOC1(c2ccc(F)cc2)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H15F4NO2/c1-21-13(10-2-4-11(15)5-3-10)8-19(9-13)12(20)6-7-14(16,17)18/h2-5H,6-9H2,1H3
InChIKeyXIWNZHCWBATEMY-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one (CID 137499441) is 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one is COC1(c2ccc(F)cc2)CN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one?
The InChIKey is XIWNZHCWBATEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO2/c1-21-13(10-2-4-11(15)5-3-10)8-19(9-13)12(20)6-7-14(16,17)18/h2-5H,6-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one has a molecular weight of 305.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methoxyazetidin-1-yl]butan-1-one is sourced from PubChem (CID 137499441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).