4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid

C13H15F3N2O3 — CID 66721340

IUPAC4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
SMILESNc1cc(OC2CCN(C(=O)O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)8-5-9(17)7-11(6-8)21-10-1-3-18(4-2-10)12(19)20/h5-7,10H,1-4,17H2,(H,19,20)
InChIKeyAYVYGUHFQBDIEI-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.81
Rot. Bonds2

About 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid

4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid (PubChem CID 66721340) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
PubChem CID66721340
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
SMILESNc1cc(OC2CCN(C(=O)O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)8-5-9(17)7-11(6-8)21-10-1-3-18(4-2-10)12(19)20/h5-7,10H,1-4,17H2,(H,19,20)
InChIKeyAYVYGUHFQBDIEI-UHFFFAOYSA-N
XLogP2.81
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-((1-Methylpiperidin-4-yl)oxy)-5-(trifluoromethyl)aniline
CID 67315928
3-(2-Pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)aniline
CID 17756284
Tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 18474281
4-[[3-Nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine
CID 18474295
2-[3-amino-5-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 21049546
3-(2-Piperidin-1-ylethoxy)-5-(trifluoromethyl)aniline
CID 21049547
3-[2-(4-Methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline
CID 21049548
3-[2-(Dimethylamino)ethoxy]-5-(trifluoromethyl)aniline
CID 21049549
3-(2-Morpholinoethoxy)-5-(trifluoromethyl)aniline
CID 21049550
1-Boc-4-(3-amino-5-trifluoromethyl-phenoxy)piperidine
CID 21959419
1-Boc-2-(3-amino-5-trifluoromethyl-phenoxymethyl)-pyrrolidine
CID 21959488
Tert-butyl 3-((3-amino-5-(trifluoromethyl)phenoxy)methyl)azetidine-1-carboxylate
CID 21959602

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid (CID 66721340) is 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid is Nc1cc(OC2CCN(C(=O)O)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
The InChIKey is AYVYGUHFQBDIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)8-5-9(17)7-11(6-8)21-10-1-3-18(4-2-10)12(19)20/h5-7,10H,1-4,17H2,(H,19,20).
What are the key properties of 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid?
4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66721340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).