methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate

C11H10BrF3O3 — CID 162369591

IUPACmethyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCC(C)(F)F)cc1Br
InChIInChI=1S/C11H10BrF3O3/c1-11(14,15)5-18-9-4-7(12)6(3-8(9)13)10(16)17-2/h3-4H,5H2,1-2H3
InChIKeyVRYRKQFRPTZUFX-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.41
Rot. Bonds4

About methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate

methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate (PubChem CID 162369591) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate
PubChem CID162369591
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Namemethyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCC(C)(F)F)cc1Br
InChIInChI=1S/C11H10BrF3O3/c1-11(14,15)5-18-9-4-7(12)6(3-8(9)13)10(16)17-2/h3-4H,5H2,1-2H3
InChIKeyVRYRKQFRPTZUFX-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
methyl 2-bromo-4-fluoro-5-(hydroxymethyl)benzoate
CID 118186621
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 156644034
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate?
The IUPAC name of methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate (CID 162369591) is methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate?
The canonical SMILES for methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate is COC(=O)c1cc(F)c(OCC(C)(F)F)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate?
The InChIKey is VRYRKQFRPTZUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-11(14,15)5-18-9-4-7(12)6(3-8(9)13)10(16)17-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate?
methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate has a molecular weight of 327.10 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate is sourced from PubChem (CID 162369591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).