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

C12H11BrF3NO2 — CID 58405112

IUPAC1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC(Cc2cc(Br)ccc2O)C1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c13-9-1-2-10(18)8(4-9)3-7-5-17(6-7)11(19)12(14,15)16/h1-2,4,7,18H,3,5-6H2
InChIKeyQCRPNFVXQNVIQZ-UHFFFAOYSA-N
MW338.12 g/mol
LogP2.72
Rot. Bonds2

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

1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58405112) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58405112
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC(Cc2cc(Br)ccc2O)C1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c13-9-1-2-10(18)8(4-9)3-7-5-17(6-7)11(19)12(14,15)16/h1-2,4,7,18H,3,5-6H2
InChIKeyQCRPNFVXQNVIQZ-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone (CID 58405112) is 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CC(Cc2cc(Br)ccc2O)C1)C(F)(F)F.
What is the InChIKey of 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is QCRPNFVXQNVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c13-9-1-2-10(18)8(4-9)3-7-5-17(6-7)11(19)12(14,15)16/h1-2,4,7,18H,3,5-6H2.
What are the key properties of 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 338.12 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58405112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).