[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C12H9F6NO2 — CID 88548651

IUPAC[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c13-11(14,15)9-3-1-7(2-4-9)8-5-19(6-8)21-10(20)12(16,17)18/h1-4,8H,5-6H2
InChIKeyGJNKSNRTAVUYLT-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.13
Rot. Bonds2

About [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 88548651) has the molecular formula C12H9F6NO2 and a molecular weight of 313.20 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID88548651
Molecular FormulaC12H9F6NO2
Molecular Weight313.20 g/mol
Exact Mass313.05
IUPAC Name[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c13-11(14,15)9-3-1-7(2-4-9)8-5-19(6-8)21-10(20)12(16,17)18/h1-4,8H,5-6H2
InChIKeyGJNKSNRTAVUYLT-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 88548651) is [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GJNKSNRTAVUYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO2/c13-11(14,15)9-3-1-7(2-4-9)8-5-19(6-8)21-10(20)12(16,17)18/h1-4,8H,5-6H2.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 313.20 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88548651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).