methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate

C12H11BrF3NO2 — CID 114044954

IUPACmethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H11BrF3NO2/c1-19-11(18)9-4-5-17(9)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3
InChIKeyZOQHNNILKHMIMZ-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.22
Rot. Bonds2

About methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate

methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate (PubChem CID 114044954) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
PubChem CID114044954
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Namemethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H11BrF3NO2/c1-19-11(18)9-4-5-17(9)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3
InChIKeyZOQHNNILKHMIMZ-UHFFFAOYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate (CID 114044954) is methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate is COC(=O)C1CCN1c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate?
The InChIKey is ZOQHNNILKHMIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c1-19-11(18)9-4-5-17(9)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3.
What are the key properties of methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate?
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate has a molecular weight of 338.12 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate is sourced from PubChem (CID 114044954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).