[2,4,6-tris(trifluoromethyl)phenyl]methyl formate

C11H5F9O2 — CID 87851910

IUPAC[2,4,6-tris(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H5F9O2/c12-9(13,14)5-1-7(10(15,16)17)6(3-22-4-21)8(2-5)11(18,19)20/h1-2,4H,3H2
InChIKeyLZILQMDOKPOEMN-UHFFFAOYSA-N
MW340.14 g/mol
LogP4.42
Rot. Bonds3

About [2,4,6-tris(trifluoromethyl)phenyl]methyl formate

[2,4,6-tris(trifluoromethyl)phenyl]methyl formate (PubChem CID 87851910) has the molecular formula C11H5F9O2 and a molecular weight of 340.14 g/mol. Its IUPAC name is [2,4,6-tris(trifluoromethyl)phenyl]methyl formate.

Molecular Properties

Compound Name[2,4,6-tris(trifluoromethyl)phenyl]methyl formate
PubChem CID87851910
Molecular FormulaC11H5F9O2
Molecular Weight340.14 g/mol
Exact Mass340.01
IUPAC Name[2,4,6-tris(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H5F9O2/c12-9(13,14)5-1-7(10(15,16)17)6(3-22-4-21)8(2-5)11(18,19)20/h1-2,4H,3H2
InChIKeyLZILQMDOKPOEMN-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2,4,6-tris(trifluoromethyl)phenyl]methyl formate 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 [2,4,6-tris(trifluoromethyl)phenyl]methyl formate?
The IUPAC name of [2,4,6-tris(trifluoromethyl)phenyl]methyl formate (CID 87851910) is [2,4,6-tris(trifluoromethyl)phenyl]methyl formate.
What is the SMILES notation for [2,4,6-tris(trifluoromethyl)phenyl]methyl formate?
The canonical SMILES for [2,4,6-tris(trifluoromethyl)phenyl]methyl formate is O=COCc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [2,4,6-tris(trifluoromethyl)phenyl]methyl formate?
The InChIKey is LZILQMDOKPOEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F9O2/c12-9(13,14)5-1-7(10(15,16)17)6(3-22-4-21)8(2-5)11(18,19)20/h1-2,4H,3H2.
What are the key properties of [2,4,6-tris(trifluoromethyl)phenyl]methyl formate?
[2,4,6-tris(trifluoromethyl)phenyl]methyl formate has a molecular weight of 340.14 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tris(trifluoromethyl)phenyl]methyl formate is sourced from PubChem (CID 87851910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).