1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C14H16F3NO2 — CID 3592559

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-2-10(8-12)9-18-6-4-11(5-7-18)13(19)20/h1-3,8,11H,4-7,9H2,(H,19,20)
InChIKeyDHUNLMORYJWVHS-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.00
Rot. Bonds3

About 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3592559) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3592559
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-2-10(8-12)9-18-6-4-11(5-7-18)13(19)20/h1-3,8,11H,4-7,9H2,(H,19,20)
InChIKeyDHUNLMORYJWVHS-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Methyl 1-(4-methylbenzyl)-4-piperidinecarboxylate
CID 1475086
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
Methyl 1-benzylpiperidine-4-carboxylate
CID 11436222
1-Benzylpiperidine-4-carboxylic acid
CID 4714983
Ethyl 1-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 764638
Ethyl 1-(4-Trifluoromethyl-benzyl)-piperidine-4-carboxylate
CID 764675
1-(2-Fluorobenzyl)piperidine-4-carboxylic acid
CID 3942648
2-(1-Benzylpiperidin-4-yl)acetic acid
CID 10633397
4-Piperidinecarboxylic acid, 1-[(3-fluorophenyl)methyl]-, hydrochloride (1:1)
CID 2783017

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3592559) is 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is DHUNLMORYJWVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-2-10(8-12)9-18-6-4-11(5-7-18)13(19)20/h1-3,8,11H,4-7,9H2,(H,19,20).
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3592559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).