2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate

C16H20F3NO4 — CID 75401594

IUPAC2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCCOCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-2-3-12-4-6-13(7-5-12)14(21)24-11-10-23-9-8-20-15(22)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,22)
InChIKeyBBGGZNVWHGAOFF-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.49
Rot. Bonds9

About 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate

2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate (PubChem CID 75401594) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate.

Molecular Properties

Compound Name2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate
PubChem CID75401594
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCCOCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-2-3-12-4-6-13(7-5-12)14(21)24-11-10-23-9-8-20-15(22)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,22)
InChIKeyBBGGZNVWHGAOFF-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate 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 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate?
The IUPAC name of 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate (CID 75401594) is 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate.
What is the SMILES notation for 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate?
The canonical SMILES for 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate is CCCc1ccc(C(=O)OCCOCCNC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate?
The InChIKey is BBGGZNVWHGAOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-2-3-12-4-6-13(7-5-12)14(21)24-11-10-23-9-8-20-15(22)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,22).
What are the key properties of 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate?
2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate has a molecular weight of 347.33 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl 4-propylbenzoate is sourced from PubChem (CID 75401594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).