methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate

C13H13BrF3NO2 — CID 155906730

IUPACmethyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-20-12(19)9-6-18(7-9)5-8-4-10(14)2-3-11(8)13(15,16)17/h2-4,9H,5-7H2,1H3
InChIKeyQZHDCZHEVRJZLL-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.07
Rot. Bonds3

About methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate

methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate (PubChem CID 155906730) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate
PubChem CID155906730
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Namemethyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-20-12(19)9-6-18(7-9)5-8-4-10(14)2-3-11(8)13(15,16)17/h2-4,9H,5-7H2,1H3
InChIKeyQZHDCZHEVRJZLL-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate
CID 58374422
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 115538322
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 65483438
[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate
CID 174811130
azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 1293873
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47286802
methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 117009928
(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid
CID 107285677

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate (CID 155906730) is methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cc(Br)ccc2C(F)(F)F)C1.
What is the InChIKey of methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is QZHDCZHEVRJZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-20-12(19)9-6-18(7-9)5-8-4-10(14)2-3-11(8)13(15,16)17/h2-4,9H,5-7H2,1H3.
What are the key properties of methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate?
methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 352.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 155906730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).