methyl 6-(difluoromethyl)-2,3-difluorobenzoate

C9H6F4O2 — CID 134648361

IUPACmethyl 6-(difluoromethyl)-2,3-difluorobenzoate
SMILESCOC(=O)c1c(C(F)F)ccc(F)c1F
InChIInChI=1S/C9H6F4O2/c1-15-9(14)6-4(8(12)13)2-3-5(10)7(6)11/h2-3,8H,1H3
InChIKeyYEKFXYWQPYQBFU-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.69
Rot. Bonds2

About methyl 6-(difluoromethyl)-2,3-difluorobenzoate

methyl 6-(difluoromethyl)-2,3-difluorobenzoate (PubChem CID 134648361) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-2,3-difluorobenzoate
PubChem CID134648361
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Namemethyl 6-(difluoromethyl)-2,3-difluorobenzoate
SMILESCOC(=O)c1c(C(F)F)ccc(F)c1F
InChIInChI=1S/C9H6F4O2/c1-15-9(14)6-4(8(12)13)2-3-5(10)7(6)11/h2-3,8H,1H3
InChIKeyYEKFXYWQPYQBFU-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106315
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 2,3-difluoro-6-prop-2-enoxybenzoate
CID 170553452
methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134683469
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
methyl 5-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 130100268
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
methyl 2-(difluoromethyl)-4-fluoro-5-iodopyridine-3-carboxylate
CID 130080286

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-2,3-difluorobenzoate?
The IUPAC name of methyl 6-(difluoromethyl)-2,3-difluorobenzoate (CID 134648361) is methyl 6-(difluoromethyl)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 6-(difluoromethyl)-2,3-difluorobenzoate?
The canonical SMILES for methyl 6-(difluoromethyl)-2,3-difluorobenzoate is COC(=O)c1c(C(F)F)ccc(F)c1F.
What is the InChIKey of methyl 6-(difluoromethyl)-2,3-difluorobenzoate?
The InChIKey is YEKFXYWQPYQBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c1-15-9(14)6-4(8(12)13)2-3-5(10)7(6)11/h2-3,8H,1H3.
What are the key properties of methyl 6-(difluoromethyl)-2,3-difluorobenzoate?
methyl 6-(difluoromethyl)-2,3-difluorobenzoate has a molecular weight of 222.14 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-2,3-difluorobenzoate is sourced from PubChem (CID 134648361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).