methyl 4-bromo-3,6-difluoro-2-methylbenzoate

C9H7BrF2O2 — CID 166077596

IUPACmethyl 4-bromo-3,6-difluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)cc(Br)c(F)c1C
InChIInChI=1S/C9H7BrF2O2/c1-4-7(9(13)14-2)6(11)3-5(10)8(4)12/h3H,1-2H3
InChIKeyLTLLPZZGJMTBQD-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.82
Rot. Bonds1

About methyl 4-bromo-3,6-difluoro-2-methylbenzoate

methyl 4-bromo-3,6-difluoro-2-methylbenzoate (PubChem CID 166077596) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is methyl 4-bromo-3,6-difluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3,6-difluoro-2-methylbenzoate
PubChem CID166077596
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Namemethyl 4-bromo-3,6-difluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)cc(Br)c(F)c1C
InChIInChI=1S/C9H7BrF2O2/c1-4-7(9(13)14-2)6(11)3-5(10)8(4)12/h3H,1-2H3
InChIKeyLTLLPZZGJMTBQD-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 6-bromo-2,4-difluoro-3-methoxybenzoate
CID 118189517
methyl 7-bromo-5-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 171487907
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 4-acetamido-2,3,6-trifluorobenzoate
CID 162354663
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
CID 130486593
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3,6-difluoro-2-methylbenzoate?
The IUPAC name of methyl 4-bromo-3,6-difluoro-2-methylbenzoate (CID 166077596) is methyl 4-bromo-3,6-difluoro-2-methylbenzoate.
What is the SMILES notation for methyl 4-bromo-3,6-difluoro-2-methylbenzoate?
The canonical SMILES for methyl 4-bromo-3,6-difluoro-2-methylbenzoate is COC(=O)c1c(F)cc(Br)c(F)c1C.
What is the InChIKey of methyl 4-bromo-3,6-difluoro-2-methylbenzoate?
The InChIKey is LTLLPZZGJMTBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-4-7(9(13)14-2)6(11)3-5(10)8(4)12/h3H,1-2H3.
What are the key properties of methyl 4-bromo-3,6-difluoro-2-methylbenzoate?
methyl 4-bromo-3,6-difluoro-2-methylbenzoate has a molecular weight of 265.05 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3,6-difluoro-2-methylbenzoate is sourced from PubChem (CID 166077596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).