1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone

C13H13BrF3NO2 — CID 58405159

IUPAC1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)cc1CC1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-20-11-3-2-10(14)5-9(11)4-8-6-18(7-8)12(19)13(15,16)17/h2-3,5,8H,4,6-7H2,1H3
InChIKeyLPHRSFPBPCPCOU-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.02
Rot. Bonds3

About 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58405159) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58405159
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)cc1CC1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-20-11-3-2-10(14)5-9(11)4-8-6-18(7-8)12(19)13(15,16)17/h2-3,5,8H,4,6-7H2,1H3
InChIKeyLPHRSFPBPCPCOU-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(5-bromo-2-methoxyphenyl)ethyl]acetamide
CID 10084595
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 51103788
3-(5-Bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 72005541
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 85700807
Tert-butyl 4-[2-(5-bromo-2-methoxyphenyl)-3,3-difluoroprop-2-enyl]piperidine-1-carboxylate
CID 177852862
Tert-butyl 2-[2-(5-bromo-2-methoxyphenyl)-3,3-difluoroprop-2-enyl]pyrrolidine-1-carboxylate
CID 177852864
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
CID 44764441
1-[3-(5-Bromo-2-methoxy-phenyl)-pyrrolidin-1-yl]-2,2,2-trifluoro-ethanone
CID 58404604
2,2,2-Trifluoro-1-[3-(2-methoxy-benzyl)-azetidin-1-yl]-ethanone
CID 58405055
1-[3-(5-Bromo-2-hydroxy-benzyl)-azetidin-1-yl]-2,2,2-trifluoro-ethanone
CID 58405112
N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 58752392
3-[2-[4-Bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
CID 67294269

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone (CID 58405159) is 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(Br)cc1CC1CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LPHRSFPBPCPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-20-11-3-2-10(14)5-9(11)4-8-6-18(7-8)12(19)13(15,16)17/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 352.15 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-methoxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58405159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).