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

C13H13BrF3NO3 — CID 135387361

IUPAC4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cccc(C(F)(F)F)c2Br)CC1
InChIInChI=1S/C13H13BrF3NO3/c14-11-9(13(15,16)17)2-1-3-10(11)21-8-4-6-18(7-5-8)12(19)20/h1-3,8H,4-7H2,(H,19,20)
InChIKeyMRZPYVSLABMGDZ-UHFFFAOYSA-N
MW368.15 g/mol
LogP3.99
Rot. Bonds2

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

4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid (PubChem CID 135387361) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
PubChem CID135387361
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cccc(C(F)(F)F)c2Br)CC1
InChIInChI=1S/C13H13BrF3NO3/c14-11-9(13(15,16)17)2-1-3-10(11)21-8-4-6-18(7-5-8)12(19)20/h1-3,8H,4-7H2,(H,19,20)
InChIKeyMRZPYVSLABMGDZ-UHFFFAOYSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid (CID 135387361) is 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2cccc(C(F)(F)F)c2Br)CC1.
What is the InChIKey of 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
The InChIKey is MRZPYVSLABMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c14-11-9(13(15,16)17)2-1-3-10(11)21-8-4-6-18(7-5-8)12(19)20/h1-3,8H,4-7H2,(H,19,20).
What are the key properties of 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid has a molecular weight of 368.15 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 135387361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).