2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 63514146

IUPAC2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESCCC1CCCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1
InChIInChI=1S/C15H18F3NO2/c1-2-10-4-3-7-19(9-10)13-6-5-11(15(16,17)18)8-12(13)14(20)21/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyHKEXAVHLHGDKLB-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.03
Rot. Bonds3

About 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid

2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 63514146) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
PubChem CID63514146
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESCCC1CCCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1
InChIInChI=1S/C15H18F3NO2/c1-2-10-4-3-7-19(9-10)13-6-5-11(15(16,17)18)8-12(13)14(20)21/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyHKEXAVHLHGDKLB-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarboximidamide
CID 43584579
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72699038
3-ethyl-1-[3-(trifluoromethyl)phenyl]piperidine
CID 130392683
(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 43584816
4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
CID 62135276
3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304073
2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
CID 104500277
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055487
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168
3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304136

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid (CID 63514146) is 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid is CCC1CCCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1.
What is the InChIKey of 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is HKEXAVHLHGDKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-2-10-4-3-7-19(9-10)13-6-5-11(15(16,17)18)8-12(13)14(20)21/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,21).
What are the key properties of 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63514146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).