3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid

C11H11BrF3NO2 — CID 162316669

IUPAC3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10BrN.C2HF3O2/c10-9-3-1-7(2-4-9)8-5-11-6-8;3-2(4,5)1(6)7/h1-4,8,11H,5-6H2;(H,6,7)
InChIKeyVROZKUBIELSRPB-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.77
Rot. Bonds1

About 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid

3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 162316669) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID162316669
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10BrN.C2HF3O2/c10-9-3-1-7(2-4-9)8-5-11-6-8;3-2(4,5)1(6)7/h1-4,8,11H,5-6H2;(H,6,7)
InChIKeyVROZKUBIELSRPB-UHFFFAOYSA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid (CID 162316669) is 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid is Brc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is VROZKUBIELSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN.C2HF3O2/c10-9-3-1-7(2-4-9)8-5-11-6-8;3-2(4,5)1(6)7/h1-4,8,11H,5-6H2;(H,6,7).
What are the key properties of 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid?
3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 326.11 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162316669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).