ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate

C18H23F3N2O2 — CID 144834255

IUPACethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate
SMILESC=Cc1c(N)c(C(=O)OCC)cc(C(F)(F)F)c1CN1CCCCC1
InChIInChI=1S/C18H23F3N2O2/c1-3-12-14(11-23-8-6-5-7-9-23)15(18(19,20)21)10-13(16(12)22)17(24)25-4-2/h3,10H,1,4-9,11,22H2,2H3
InChIKeyYOLHHHYJWZLAJK-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate

ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate (PubChem CID 144834255) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate
PubChem CID144834255
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nameethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate
SMILESC=Cc1c(N)c(C(=O)OCC)cc(C(F)(F)F)c1CN1CCCCC1
InChIInChI=1S/C18H23F3N2O2/c1-3-12-14(11-23-8-6-5-7-9-23)15(18(19,20)21)10-13(16(12)22)17(24)25-4-2/h3,10H,1,4-9,11,22H2,2H3
InChIKeyYOLHHHYJWZLAJK-UHFFFAOYSA-N
XLogP4.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate (CID 144834255) is ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate is C=Cc1c(N)c(C(=O)OCC)cc(C(F)(F)F)c1CN1CCCCC1.
What is the InChIKey of ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate?
The InChIKey is YOLHHHYJWZLAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-3-12-14(11-23-8-6-5-7-9-23)15(18(19,20)21)10-13(16(12)22)17(24)25-4-2/h3,10H,1,4-9,11,22H2,2H3.
What are the key properties of ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate?
ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate has a molecular weight of 356.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 144834255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).