methyl 4-(difluoromethoxy)-3,5-difluorobenzoate

C9H6F4O3 — CID 134648316

IUPACmethyl 4-(difluoromethoxy)-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OC(F)F)c(F)c1
InChIInChI=1S/C9H6F4O3/c1-15-8(14)4-2-5(10)7(6(11)3-4)16-9(12)13/h2-3,9H,1H3
InChIKeyNAGOYMMWIVOVBE-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-(difluoromethoxy)-3,5-difluorobenzoate

methyl 4-(difluoromethoxy)-3,5-difluorobenzoate (PubChem CID 134648316) has the molecular formula C9H6F4O3 and a molecular weight of 238.14 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethoxy)-3,5-difluorobenzoate
PubChem CID134648316
Molecular FormulaC9H6F4O3
Molecular Weight238.14 g/mol
Exact Mass238.03
IUPAC Namemethyl 4-(difluoromethoxy)-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OC(F)F)c(F)c1
InChIInChI=1S/C9H6F4O3/c1-15-8(14)4-2-5(10)7(6(11)3-4)16-9(12)13/h2-3,9H,1H3
InChIKeyNAGOYMMWIVOVBE-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3-fluoro-5-formamido-4-methoxybenzoate
CID 168652166
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
CID 58629751
methyl 4-fluoro-2-methylindazole-6-carboxylate
CID 121231598
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate
CID 59832902

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-3,5-difluorobenzoate?
The IUPAC name of methyl 4-(difluoromethoxy)-3,5-difluorobenzoate (CID 134648316) is methyl 4-(difluoromethoxy)-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-(difluoromethoxy)-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-(difluoromethoxy)-3,5-difluorobenzoate is COC(=O)c1cc(F)c(OC(F)F)c(F)c1.
What is the InChIKey of methyl 4-(difluoromethoxy)-3,5-difluorobenzoate?
The InChIKey is NAGOYMMWIVOVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3/c1-15-8(14)4-2-5(10)7(6(11)3-4)16-9(12)13/h2-3,9H,1H3.
What are the key properties of methyl 4-(difluoromethoxy)-3,5-difluorobenzoate?
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate has a molecular weight of 238.14 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethoxy)-3,5-difluorobenzoate is sourced from PubChem (CID 134648316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).