methyl 2-chloro-6-fluorobenzoate

C8H6ClFO2 — CID 593924

IUPACmethyl 2-chloro-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C8H6ClFO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
InChIKeyCGOPETUZNLPTSU-UHFFFAOYSA-N
MW188.59 g/mol
LogP2.27
Rot. Bonds1

About methyl 2-chloro-6-fluorobenzoate

methyl 2-chloro-6-fluorobenzoate (PubChem CID 593924) has the molecular formula C8H6ClFO2 and a molecular weight of 188.59 g/mol. Its IUPAC name is methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-fluorobenzoate
PubChem CID593924
Molecular FormulaC8H6ClFO2
Molecular Weight188.59 g/mol
Exact Mass188.00
IUPAC Namemethyl 2-chloro-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C8H6ClFO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
InChIKeyCGOPETUZNLPTSU-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-chloro-6-fluorobenzoate 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 methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of methyl 2-chloro-6-fluorobenzoate (CID 593924) is methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-6-fluorobenzoate is COC(=O)c1c(F)cccc1Cl.
What is the InChIKey of methyl 2-chloro-6-fluorobenzoate?
The InChIKey is CGOPETUZNLPTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3.
What are the key properties of methyl 2-chloro-6-fluorobenzoate?
methyl 2-chloro-6-fluorobenzoate has a molecular weight of 188.59 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 593924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).