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

C12H13BrF3NO2 — CID 134690756

IUPAC3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(CC2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12BrN.C2HF3O2/c11-10-3-1-8(2-4-10)5-9-6-12-7-9;3-2(4,5)1(6)7/h1-4,9,12H,5-7H2;(H,6,7)
InChIKeyJOSPTBRFCJBIEX-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.84
Rot. Bonds2

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

3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 134690756) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid
PubChem CID134690756
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(CC2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12BrN.C2HF3O2/c11-10-3-1-8(2-4-10)5-9-6-12-7-9;3-2(4,5)1(6)7/h1-4,9,12H,5-7H2;(H,6,7)
InChIKeyJOSPTBRFCJBIEX-UHFFFAOYSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid (CID 134690756) is 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid is Brc1ccc(CC2CNC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is JOSPTBRFCJBIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN.C2HF3O2/c11-10-3-1-8(2-4-10)5-9-6-12-7-9;3-2(4,5)1(6)7/h1-4,9,12H,5-7H2;(H,6,7).
What are the key properties of 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid?
3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 340.14 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134690756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).