4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one

C13H11F6NO — CID 137499390

IUPAC4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H11F6NO/c14-9-3-7(4-10(15)12(9)16)8-5-20(6-8)11(21)1-2-13(17,18)19/h3-4,8H,1-2,5-6H2
InChIKeyHEUQKTIGWVXISV-UHFFFAOYSA-N
MW311.23 g/mol
LogP3.37
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one (PubChem CID 137499390) has the molecular formula C13H11F6NO and a molecular weight of 311.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one
PubChem CID137499390
Molecular FormulaC13H11F6NO
Molecular Weight311.23 g/mol
Exact Mass311.07
IUPAC Name4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H11F6NO/c14-9-3-7(4-10(15)12(9)16)8-5-20(6-8)11(21)1-2-13(17,18)19/h3-4,8H,1-2,5-6H2
InChIKeyHEUQKTIGWVXISV-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one (CID 137499390) is 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC(c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one?
The InChIKey is HEUQKTIGWVXISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO/c14-9-3-7(4-10(15)12(9)16)8-5-20(6-8)11(21)1-2-13(17,18)19/h3-4,8H,1-2,5-6H2.
What are the key properties of 4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one has a molecular weight of 311.23 g/mol, XLogP of 3.37, 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-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 137499390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).