(2,3,6-trifluorophenyl)methyl formate

C8H5F3O2 — CID 91719112

IUPAC(2,3,6-trifluorophenyl)methyl formate
SMILESO=COCc1c(F)ccc(F)c1F
InChIInChI=1S/C8H5F3O2/c9-6-1-2-7(10)8(11)5(6)3-13-4-12/h1-2,4H,3H2
InChIKeyRCDQDOHXUOHABJ-UHFFFAOYSA-N
MW190.12 g/mol
LogP1.78
Rot. Bonds3

About (2,3,6-trifluorophenyl)methyl formate

(2,3,6-trifluorophenyl)methyl formate (PubChem CID 91719112) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl)methyl formate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl)methyl formate
PubChem CID91719112
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name(2,3,6-trifluorophenyl)methyl formate
SMILESO=COCc1c(F)ccc(F)c1F
InChIInChI=1S/C8H5F3O2/c9-6-1-2-7(10)8(11)5(6)3-13-4-12/h1-2,4H,3H2
InChIKeyRCDQDOHXUOHABJ-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2,3,6-trifluorophenyl)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 (2,3,6-trifluorophenyl)methyl formate?
The IUPAC name of (2,3,6-trifluorophenyl)methyl formate (CID 91719112) is (2,3,6-trifluorophenyl)methyl formate.
What is the SMILES notation for (2,3,6-trifluorophenyl)methyl formate?
The canonical SMILES for (2,3,6-trifluorophenyl)methyl formate is O=COCc1c(F)ccc(F)c1F.
What is the InChIKey of (2,3,6-trifluorophenyl)methyl formate?
The InChIKey is RCDQDOHXUOHABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2/c9-6-1-2-7(10)8(11)5(6)3-13-4-12/h1-2,4H,3H2.
What are the key properties of (2,3,6-trifluorophenyl)methyl formate?
(2,3,6-trifluorophenyl)methyl formate has a molecular weight of 190.12 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl)methyl formate is sourced from PubChem (CID 91719112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).