4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 62710004

IUPAC4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid
SMILESCC1CC(C)CN(c2ccc(C(=O)O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO2/c1-9-5-10(2)8-19(7-9)11-3-4-12(14(20)21)13(6-11)15(16,17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,20,21)
InChIKeyRUTPGYBVSJYWEV-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.89
Rot. Bonds2

About 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid

4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid (PubChem CID 62710004) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid
PubChem CID62710004
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid
SMILESCC1CC(C)CN(c2ccc(C(=O)O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO2/c1-9-5-10(2)8-19(7-9)11-3-4-12(14(20)21)13(6-11)15(16,17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,20,21)
InChIKeyRUTPGYBVSJYWEV-UHFFFAOYSA-N
XLogP3.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid (CID 62710004) is 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid is CC1CC(C)CN(c2ccc(C(=O)O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is RUTPGYBVSJYWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-9-5-10(2)8-19(7-9)11-3-4-12(14(20)21)13(6-11)15(16,17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,20,21).
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid?
4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62710004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).