ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate

C14H16F3NO5 — CID 163532554

IUPACethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(C2OCCO2)c(C)c1N
InChIInChI=1S/C14H16F3NO5/c1-3-20-12(19)8-6-9(23-14(15,16)17)10(7(2)11(8)18)13-21-4-5-22-13/h6,13H,3-5,18H2,1-2H3
InChIKeyDUFPYJDMDDOWOA-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate

ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate (PubChem CID 163532554) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate
PubChem CID163532554
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Nameethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(C2OCCO2)c(C)c1N
InChIInChI=1S/C14H16F3NO5/c1-3-20-12(19)8-6-9(23-14(15,16)17)10(7(2)11(8)18)13-21-4-5-22-13/h6,13H,3-5,18H2,1-2H3
InChIKeyDUFPYJDMDDOWOA-UHFFFAOYSA-N
XLogP2.70
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133085466
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 4-amino-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028949
ethyl 2-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679137
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-hydrazinyl-2-(trifluoromethoxy)benzoate
CID 134640978
ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029000
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate (CID 163532554) is ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)c(C2OCCO2)c(C)c1N.
What is the InChIKey of ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate?
The InChIKey is DUFPYJDMDDOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5/c1-3-20-12(19)8-6-9(23-14(15,16)17)10(7(2)11(8)18)13-21-4-5-22-13/h6,13H,3-5,18H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate?
ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate has a molecular weight of 335.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(1,3-dioxolan-2-yl)-3-methyl-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 163532554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).