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

C16H21F3N2O2 — CID 68524912

IUPAC4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCN(C)CC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C16H21F3N2O2/c1-20(2)11-15(6-8-21(9-7-15)14(22)23)12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,6-9,11H2,1-2H3,(H,22,23)
InChIKeyLHSCBONOPUHLFY-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.28
Rot. Bonds3

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

4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 68524912) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID68524912
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCN(C)CC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C16H21F3N2O2/c1-20(2)11-15(6-8-21(9-7-15)14(22)23)12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,6-9,11H2,1-2H3,(H,22,23)
InChIKeyLHSCBONOPUHLFY-UHFFFAOYSA-N
XLogP3.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 68524912) is 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is CN(C)CC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is LHSCBONOPUHLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-20(2)11-15(6-8-21(9-7-15)14(22)23)12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,6-9,11H2,1-2H3,(H,22,23).
What are the key properties of 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 330.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68524912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).