methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate

C14H16F3NO4 — CID 163897107

IUPACmethylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate
SMILESCNOC(=O)c1cc(OCC2CCOC2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-18-22-13(19)10-4-11(14(15,16)17)6-12(5-10)21-8-9-2-3-20-7-9/h4-6,9,18H,2-3,7-8H2,1H3
InChIKeyQGPPIRMUCPVXSA-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.41
Rot. Bonds5

About methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate

methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate (PubChem CID 163897107) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate
PubChem CID163897107
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namemethylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate
SMILESCNOC(=O)c1cc(OCC2CCOC2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-18-22-13(19)10-4-11(14(15,16)17)6-12(5-10)21-8-9-2-3-20-7-9/h4-6,9,18H,2-3,7-8H2,1H3
InChIKeyQGPPIRMUCPVXSA-UHFFFAOYSA-N
XLogP2.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate?
The IUPAC name of methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate (CID 163897107) is methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate is CNOC(=O)c1cc(OCC2CCOC2)cc(C(F)(F)F)c1.
What is the InChIKey of methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate?
The InChIKey is QGPPIRMUCPVXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-18-22-13(19)10-4-11(14(15,16)17)6-12(5-10)21-8-9-2-3-20-7-9/h4-6,9,18H,2-3,7-8H2,1H3.
What are the key properties of methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate?
methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate has a molecular weight of 319.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 3-(oxolan-3-ylmethoxy)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 163897107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).