5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid

C16H20F3NO3 — CID 122121289

IUPAC5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CCOc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO3/c1-11-8-12(15(21)22)10-20(9-11)6-7-23-14-4-2-13(3-5-14)16(17,18)19/h2-5,11-12H,6-10H2,1H3,(H,21,22)
InChIKeyCVOMHTBCQVXOBL-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.13
Rot. Bonds5

About 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid

5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 122121289) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID122121289
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CCOc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO3/c1-11-8-12(15(21)22)10-20(9-11)6-7-23-14-4-2-13(3-5-14)16(17,18)19/h2-5,11-12H,6-10H2,1H3,(H,21,22)
InChIKeyCVOMHTBCQVXOBL-UHFFFAOYSA-N
XLogP3.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121719
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
CID 122121422
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzohydrazide
CID 63569886
2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide
CID 100691005
1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66853403
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
5-methyl-1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121400
5-methyl-1-propylpiperidine-3-carboxylic acid
CID 130942470
5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122309
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid (CID 122121289) is 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(CCOc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is CVOMHTBCQVXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-11-8-12(15(21)22)10-20(9-11)6-7-23-14-4-2-13(3-5-14)16(17,18)19/h2-5,11-12H,6-10H2,1H3,(H,21,22).
What are the key properties of 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122121289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).