methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate

C18H19F3N2O3 — CID 3043150

IUPACmethyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(O)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O3/c1-26-17(25)15-7-2-3-8-16(15)23-11-14(24)10-22-13-6-4-5-12(9-13)18(19,20)21/h2-9,14,22-24H,10-11H2,1H3
InChIKeyFPTICDPWCGLHMJ-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.38
Rot. Bonds7

About methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate

methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate (PubChem CID 3043150) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
PubChem CID3043150
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Namemethyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(O)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O3/c1-26-17(25)15-7-2-3-8-16(15)23-11-14(24)10-22-13-6-4-5-12(9-13)18(19,20)21/h2-9,14,22-24H,10-11H2,1H3
InChIKeyFPTICDPWCGLHMJ-UHFFFAOYSA-N
XLogP3.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate (CID 3043150) is methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate is COC(=O)c1ccccc1NCC(O)CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The InChIKey is FPTICDPWCGLHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-26-17(25)15-7-2-3-8-16(15)23-11-14(24)10-22-13-6-4-5-12(9-13)18(19,20)21/h2-9,14,22-24H,10-11H2,1H3.
What are the key properties of methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate has a molecular weight of 368.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-hydroxy-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate is sourced from PubChem (CID 3043150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).