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

C17H21BrF3NO3 — CID 175427329

IUPAC4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(COc1ccc(C(F)(F)F)cc1Br)C1CCN(C(=O)O)CC1
InChIInChI=1S/C17H21BrF3NO3/c1-16(2,11-5-7-22(8-6-11)15(23)24)10-25-14-4-3-12(9-13(14)18)17(19,20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyYTZVXPMZWHQONB-UHFFFAOYSA-N
MW424.26 g/mol
LogP5.26
Rot. Bonds4

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

4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid (PubChem CID 175427329) has the molecular formula C17H21BrF3NO3 and a molecular weight of 424.26 g/mol. Its IUPAC name is 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid
PubChem CID175427329
Molecular FormulaC17H21BrF3NO3
Molecular Weight424.26 g/mol
Exact Mass423.07
IUPAC Name4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(COc1ccc(C(F)(F)F)cc1Br)C1CCN(C(=O)O)CC1
InChIInChI=1S/C17H21BrF3NO3/c1-16(2,11-5-7-22(8-6-11)15(23)24)10-25-14-4-3-12(9-13(14)18)17(19,20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyYTZVXPMZWHQONB-UHFFFAOYSA-N
XLogP5.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.26
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid (CID 175427329) is 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid is CC(C)(COc1ccc(C(F)(F)F)cc1Br)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid?
The InChIKey is YTZVXPMZWHQONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3NO3/c1-16(2,11-5-7-22(8-6-11)15(23)24)10-25-14-4-3-12(9-13(14)18)17(19,20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid?
4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 424.26 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175427329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).