3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid

C13H13BrF3NO3 — CID 67294269

IUPAC3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CCOc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO3/c14-9-1-2-11(10(5-9)13(15,16)17)21-4-3-8-6-18(7-8)12(19)20/h1-2,5,8H,3-4,6-7H2,(H,19,20)
InChIKeyFFZYYBJSCBNQRG-UHFFFAOYSA-N
MW368.15 g/mol
LogP3.85
Rot. Bonds4

About 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid

3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid (PubChem CID 67294269) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
PubChem CID67294269
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CCOc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO3/c14-9-1-2-11(10(5-9)13(15,16)17)21-4-3-8-6-18(7-8)12(19)20/h1-2,5,8H,3-4,6-7H2,(H,19,20)
InChIKeyFFZYYBJSCBNQRG-UHFFFAOYSA-N
XLogP3.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 58405159
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CID 67294197
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CID 67294198
CID 67294198
CID 67294273
CID 67294273
CID 67294582
CID 67294582
CID 67297795
CID 67297795
CID 89760903
CID 89760903
CID 90190579
CID 90190579
CID 117899968
CID 117899968
CID 117913974
CID 117913974
CID 118167681
CID 118167681
CID 118167838
CID 118167838

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid (CID 67294269) is 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid is O=C(O)N1CC(CCOc2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
The InChIKey is FFZYYBJSCBNQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c14-9-1-2-11(10(5-9)13(15,16)17)21-4-3-8-6-18(7-8)12(19)20/h1-2,5,8H,3-4,6-7H2,(H,19,20).
What are the key properties of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid has a molecular weight of 368.15 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 67294269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).