methyl 2,6-difluoro-3-methylbenzoate

C9H8F2O2 — CID 55255639

IUPACmethyl 2,6-difluoro-3-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C9H8F2O2/c1-5-3-4-6(10)7(8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKeyGFNPHCOGNULPLS-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.06
Rot. Bonds1

About methyl 2,6-difluoro-3-methylbenzoate

methyl 2,6-difluoro-3-methylbenzoate (PubChem CID 55255639) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-3-methylbenzoate
PubChem CID55255639
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl 2,6-difluoro-3-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C9H8F2O2/c1-5-3-4-6(10)7(8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKeyGFNPHCOGNULPLS-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2,6-difluoro-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate
CID 91722355
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate
CID 169365406
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
pentan-2-yl 2,6-difluoro-3-methylbenzoate
CID 91722176
(2,6-difluoro-3-methylphenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 83044009

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-3-methylbenzoate?
The IUPAC name of methyl 2,6-difluoro-3-methylbenzoate (CID 55255639) is methyl 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for methyl 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for methyl 2,6-difluoro-3-methylbenzoate is COC(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of methyl 2,6-difluoro-3-methylbenzoate?
The InChIKey is GFNPHCOGNULPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-5-3-4-6(10)7(8(5)11)9(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 2,6-difluoro-3-methylbenzoate?
methyl 2,6-difluoro-3-methylbenzoate has a molecular weight of 186.16 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 55255639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).