[3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C12H11F4NO2 — CID 172551008

IUPAC[3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Cc2ccc(F)cc2)C1)C(F)(F)F
InChIInChI=1S/C12H11F4NO2/c13-10-3-1-8(2-4-10)5-9-6-17(7-9)19-11(18)12(14,15)16/h1-4,9H,5-7H2
InChIKeyRNQMMWDGTQSHII-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.32
Rot. Bonds3

About [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 172551008) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID172551008
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name[3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Cc2ccc(F)cc2)C1)C(F)(F)F
InChIInChI=1S/C12H11F4NO2/c13-10-3-1-8(2-4-10)5-9-6-17(7-9)19-11(18)12(14,15)16/h1-4,9H,5-7H2
InChIKeyRNQMMWDGTQSHII-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 172551008) is [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CC(Cc2ccc(F)cc2)C1)C(F)(F)F.
What is the InChIKey of [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RNQMMWDGTQSHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2/c13-10-3-1-8(2-4-10)5-9-6-17(7-9)19-11(18)12(14,15)16/h1-4,9H,5-7H2.
What are the key properties of [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 277.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 172551008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).