methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate

C15H19F3N2O2 — CID 70873749

IUPACmethyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CNC1
InChIInChI=1S/C15H19F3N2O2/c1-4-20(11-7-19-8-11)13-6-10(15(16,17)18)5-12(9(13)2)14(21)22-3/h5-6,11,19H,4,7-8H2,1-3H3
InChIKeyBWJFZQAYDHQCPR-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.60
Rot. Bonds4

About methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate

methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 70873749) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID70873749
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Namemethyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CNC1
InChIInChI=1S/C15H19F3N2O2/c1-4-20(11-7-19-8-11)13-6-10(15(16,17)18)5-12(9(13)2)14(21)22-3/h5-6,11,19H,4,7-8H2,1-3H3
InChIKeyBWJFZQAYDHQCPR-UHFFFAOYSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate (CID 70873749) is methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate is CCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CNC1.
What is the InChIKey of methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is BWJFZQAYDHQCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-4-20(11-7-19-8-11)13-6-10(15(16,17)18)5-12(9(13)2)14(21)22-3/h5-6,11,19H,4,7-8H2,1-3H3.
What are the key properties of methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 316.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[azetidin-3-yl(ethyl)amino]-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70873749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).