2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine

C13H13F6NO2 — CID 139513787

IUPAC2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine
SMILESFC(F)(F)Cc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12F3N.C2HF3O2/c12-11(13,14)5-8-1-3-9(4-2-8)10-6-15-7-10;3-2(4,5)1(6)7/h1-4,10,15H,5-7H2;(H,6,7)
InChIKeyXLKBHCROPALJRZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.11
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine

2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine (PubChem CID 139513787) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine
PubChem CID139513787
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Name2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine
SMILESFC(F)(F)Cc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12F3N.C2HF3O2/c12-11(13,14)5-8-1-3-9(4-2-8)10-6-15-7-10;3-2(4,5)1(6)7/h1-4,10,15H,5-7H2;(H,6,7)
InChIKeyXLKBHCROPALJRZ-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine?
The IUPAC name of 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine (CID 139513787) is 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine is FC(F)(F)Cc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine?
The InChIKey is XLKBHCROPALJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N.C2HF3O2/c12-11(13,14)5-8-1-3-9(4-2-8)10-6-15-7-10;3-2(4,5)1(6)7/h1-4,10,15H,5-7H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine?
2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine has a molecular weight of 329.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine is sourced from PubChem (CID 139513787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).