2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid

C13H13BrF3NO2 — CID 107282150

IUPAC2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCCC(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C13H13BrF3NO2/c14-11-6-9(3-4-10(11)12(19)20)18-5-1-2-8(7-18)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H,19,20)
InChIKeyWBNSOOKPVBROEO-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.93
Rot. Bonds2

About 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid

2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid (PubChem CID 107282150) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid
PubChem CID107282150
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCCC(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C13H13BrF3NO2/c14-11-6-9(3-4-10(11)12(19)20)18-5-1-2-8(7-18)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H,19,20)
InChIKeyWBNSOOKPVBROEO-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid (CID 107282150) is 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCCC(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The InChIKey is WBNSOOKPVBROEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-11-6-9(3-4-10(11)12(19)20)18-5-1-2-8(7-18)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H,19,20).
What are the key properties of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid?
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid has a molecular weight of 352.15 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 107282150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).