methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate

C14H16F3NO2 — CID 155804257

IUPACmethyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)11-6-10(9-2-4-18-5-3-9)7-12(8-11)14(15,16)17/h6-9,18H,2-5H2,1H3
InChIKeyOEQQYXPEGUVHAA-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.96
Rot. Bonds2

About methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate

methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate (PubChem CID 155804257) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
PubChem CID155804257
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)11-6-10(9-2-4-18-5-3-9)7-12(8-11)14(15,16)17/h6-9,18H,2-5H2,1H3
InChIKeyOEQQYXPEGUVHAA-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperidin-4-yl-N-propyl-5-(trifluoromethyl)benzamide
CID 165436228
3-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 165436239
3-piperidin-4-yl-5-(trifluoromethyl)phenol;hydrochloride
CID 163197147
ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
CID 170758523
methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
CID 139406872
N,N-dimethyl-3-piperidin-4-yl-5-(trifluoromethyl)aniline
CID 171391044
3-piperidin-4-yl-N-propan-2-yl-5-(trifluoromethoxy)benzamide;hydrochloride
CID 166176261
N-cyclopropyl-3-piperidin-4-yl-5-(trifluoromethoxy)benzamide
CID 166176264
N-methyl-N-piperidin-4-yl-3,5-bis(trifluoromethyl)benzamide
CID 119442576
N-cyclopentyl-3-piperidin-4-yl-5-(trifluoromethoxy)benzamide
CID 166176272
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069

Frequently Asked Questions

What is the IUPAC name of methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate (CID 155804257) is methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate?
The InChIKey is OEQQYXPEGUVHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-13(19)11-6-10(9-2-4-18-5-3-9)7-12(8-11)14(15,16)17/h6-9,18H,2-5H2,1H3.
What are the key properties of methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate?
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate has a molecular weight of 287.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 155804257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).