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

C13H13F4NO — CID 137499394

IUPAC4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C13H13F4NO/c14-11-3-1-9(2-4-11)10-7-18(8-10)12(19)5-6-13(15,16)17/h1-4,10H,5-8H2
InChIKeyNQGOKQIPDNEEGK-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.09
Rot. Bonds3

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

4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one (PubChem CID 137499394) has the molecular formula C13H13F4NO and a molecular weight of 275.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one
PubChem CID137499394
Molecular FormulaC13H13F4NO
Molecular Weight275.25 g/mol
Exact Mass275.09
IUPAC Name4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C13H13F4NO/c14-11-3-1-9(2-4-11)10-7-18(8-10)12(19)5-6-13(15,16)17/h1-4,10H,5-8H2
InChIKeyNQGOKQIPDNEEGK-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one (CID 137499394) is 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one?
The InChIKey is NQGOKQIPDNEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO/c14-11-3-1-9(2-4-11)10-7-18(8-10)12(19)5-6-13(15,16)17/h1-4,10H,5-8H2.
What are the key properties of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one has a molecular weight of 275.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 137499394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).