ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate

C16H19F3INO2 — CID 169449797

IUPACethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCC(C(F)(F)F)CC2)c1I
InChIInChI=1S/C16H19F3INO2/c1-2-23-15(22)13-5-3-4-11(14(13)20)10-21-8-6-12(7-9-21)16(17,18)19/h3-5,12H,2,6-10H2,1H3
InChIKeyNRPAOOIQCONIDZ-UHFFFAOYSA-N
MW441.23 g/mol
LogP4.24
Rot. Bonds4

About ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate

ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 169449797) has the molecular formula C16H19F3INO2 and a molecular weight of 441.23 g/mol. Its IUPAC name is ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
PubChem CID169449797
Molecular FormulaC16H19F3INO2
Molecular Weight441.23 g/mol
Exact Mass441.04
IUPAC Nameethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCC(C(F)(F)F)CC2)c1I
InChIInChI=1S/C16H19F3INO2/c1-2-23-15(22)13-5-3-4-11(14(13)20)10-21-8-6-12(7-9-21)16(17,18)19/h3-5,12H,2,6-10H2,1H3
InChIKeyNRPAOOIQCONIDZ-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-iodo-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449794
ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate
CID 169449798
tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808
ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169449804
tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 169449809
N'-hydroxy-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 77073352
ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
CID 169449719
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid
CID 170757268
[3-[(4-tert-butylpiperidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107113344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate (CID 169449797) is ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate is CCOC(=O)c1cccc(CN2CCC(C(F)(F)F)CC2)c1I.
What is the InChIKey of ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is NRPAOOIQCONIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3INO2/c1-2-23-15(22)13-5-3-4-11(14(13)20)10-21-8-6-12(7-9-21)16(17,18)19/h3-5,12H,2,6-10H2,1H3.
What are the key properties of ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate?
ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 441.23 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 169449797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).