3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C13H7BrF3NO3 — CID 106796769

IUPAC3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ncc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C13H7BrF3NO3/c14-8-5-10(13(15,16)17)11(18-6-8)21-9-3-1-2-7(4-9)12(19)20/h1-6H,(H,19,20)
InChIKeyPJZRBUBURXAOGU-UHFFFAOYSA-N
MW362.10 g/mol
LogP4.35
Rot. Bonds3

About 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 106796769) has the molecular formula C13H7BrF3NO3 and a molecular weight of 362.10 g/mol. Its IUPAC name is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID106796769
Molecular FormulaC13H7BrF3NO3
Molecular Weight362.10 g/mol
Exact Mass360.96
IUPAC Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ncc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C13H7BrF3NO3/c14-8-5-10(13(15,16)17)11(18-6-8)21-9-3-1-2-7(4-9)12(19)20/h1-6H,(H,19,20)
InChIKeyPJZRBUBURXAOGU-UHFFFAOYSA-N
XLogP4.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 106796775
4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluoroaniline
CID 106796453
3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 106796476
3-[2-chloro-3-(trifluoromethyl)phenoxy]benzoic acid
CID 71326930
2-[4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanamine
CID 106796783
3-(3-bromo-5-fluorophenoxy)benzoic acid
CID 81332139
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585606
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine
CID 106796826
2-(3-bromophenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876585
3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
CID 61395660

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 106796769) is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is O=C(O)c1cccc(Oc2ncc(Br)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is PJZRBUBURXAOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO3/c14-8-5-10(13(15,16)17)11(18-6-8)21-9-3-1-2-7(4-9)12(19)20/h1-6H,(H,19,20).
What are the key properties of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 362.10 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 106796769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).