2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate

C17H16F3NO3 — CID 11782746

IUPAC2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)14-7-4-8-15(11-14)23-9-10-24-16(22)21-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyDNQWYAVQAJZNLK-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.01
Rot. Bonds6

About 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate

2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate (PubChem CID 11782746) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate
PubChem CID11782746
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)14-7-4-8-15(11-14)23-9-10-24-16(22)21-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyDNQWYAVQAJZNLK-UHFFFAOYSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate?
The IUPAC name of 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate (CID 11782746) is 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate?
The canonical SMILES for 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate is O=C(NCc1ccccc1)OCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate?
The InChIKey is DNQWYAVQAJZNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)14-7-4-8-15(11-14)23-9-10-24-16(22)21-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22).
What are the key properties of 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate?
2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate has a molecular weight of 339.31 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate is sourced from PubChem (CID 11782746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).