methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate

C15H11F3O3 — CID 103749651

IUPACmethyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(COc2ccc(F)cc2F)cc1F
InChIInChI=1S/C15H11F3O3/c1-20-15(19)11-4-2-9(6-12(11)17)8-21-14-5-3-10(16)7-13(14)18/h2-7H,8H2,1H3
InChIKeyKTMOCUZDFLVFDY-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.47
Rot. Bonds4

About methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate

methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate (PubChem CID 103749651) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
PubChem CID103749651
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Namemethyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(COc2ccc(F)cc2F)cc1F
InChIInChI=1S/C15H11F3O3/c1-20-15(19)11-4-2-9(6-12(11)17)8-21-14-5-3-10(16)7-13(14)18/h2-7H,8H2,1H3
InChIKeyKTMOCUZDFLVFDY-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698474
4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698363
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
CID 72698508
methyl 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
2-[4-[(2,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 105344812
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 2-[[2-(2,4-difluorophenoxy)acetyl]amino]benzoate
CID 797161
N-[[4-[(2,4-difluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62450377

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate (CID 103749651) is methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate is COC(=O)c1ccc(COc2ccc(F)cc2F)cc1F.
What is the InChIKey of methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate?
The InChIKey is KTMOCUZDFLVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c1-20-15(19)11-4-2-9(6-12(11)17)8-21-14-5-3-10(16)7-13(14)18/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate?
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate has a molecular weight of 296.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).