[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid

C11H12F3N2O3+ — CID 177362396

IUPAC[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[NH+]c1ccc(C2CNC2)cc1
InChIInChI=1S/C9H10N2O.C2HF3O2/c12-11-9-3-1-7(2-4-9)8-5-10-6-8;3-2(4,5)1(6)7/h1-4,8,10H,5-6H2;(H,6,7)/p+1
InChIKeyBAQUDICLJRJPCL-UHFFFAOYSA-O
MW277.22 g/mol
LogP0.49
Rot. Bonds2

About [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid

[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid (PubChem CID 177362396) has the molecular formula C11H12F3N2O3+ and a molecular weight of 277.22 g/mol. Its IUPAC name is [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid
PubChem CID177362396
Molecular FormulaC11H12F3N2O3+
Molecular Weight277.22 g/mol
Exact Mass277.08
IUPAC Name[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[NH+]c1ccc(C2CNC2)cc1
InChIInChI=1S/C9H10N2O.C2HF3O2/c12-11-9-3-1-7(2-4-9)8-5-10-6-8;3-2(4,5)1(6)7/h1-4,8,10H,5-6H2;(H,6,7)/p+1
InChIKeyBAQUDICLJRJPCL-UHFFFAOYSA-O
XLogP0.49
TPSA80.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
CID 162316669
pyrrolidine-3,4-diol;2,2,2-trifluoroacetic acid
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3-(4-fluorophenyl)azetidine
CID 55250938
5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
CID 139015041
3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
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3-[4-(azetidin-3-yl)phenyl]-1-(trifluoromethyl)cyclobutan-1-ol
CID 169104677
butanoic acid;3-(4-fluorophenyl)azetidine
CID 174902483
3-[4-[cyclopropyl(difluoro)methyl]phenyl]azetidine
CID 116992338
3-[4-(1,1-difluoropropyl)phenyl]azetidine
CID 116991909
(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592603
3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 86665502
3-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
CID 155943912

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid (CID 177362396) is [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[NH+]c1ccc(C2CNC2)cc1.
What is the InChIKey of [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid?
The InChIKey is BAQUDICLJRJPCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O.C2HF3O2/c12-11-9-3-1-7(2-4-9)8-5-10-6-8;3-2(4,5)1(6)7/h1-4,8,10H,5-6H2;(H,6,7)/p+1.
What are the key properties of [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid?
[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid has a molecular weight of 277.22 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 177362396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).