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

C12H13BrF3NO2 — CID 134691070

IUPAC3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid
SMILESCC1(c2ccc(Br)cc2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12BrN.C2HF3O2/c1-10(6-12-7-10)8-2-4-9(11)5-3-8;3-2(4,5)1(6)7/h2-5,12H,6-7H2,1H3;(H,6,7)
InChIKeyNXTYPLWYOYXVDZ-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.94
Rot. Bonds1

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

3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid (PubChem CID 134691070) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid
PubChem CID134691070
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid
SMILESCC1(c2ccc(Br)cc2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12BrN.C2HF3O2/c1-10(6-12-7-10)8-2-4-9(11)5-3-8;3-2(4,5)1(6)7/h2-5,12H,6-7H2,1H3;(H,6,7)
InChIKeyNXTYPLWYOYXVDZ-UHFFFAOYSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid (CID 134691070) is 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid is CC1(c2ccc(Br)cc2)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid?
The InChIKey is NXTYPLWYOYXVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN.C2HF3O2/c1-10(6-12-7-10)8-2-4-9(11)5-3-8;3-2(4,5)1(6)7/h2-5,12H,6-7H2,1H3;(H,6,7).
What are the key properties of 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid?
3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid has a molecular weight of 340.14 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134691070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).