3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid

C14H9F3O3 — CID 63073644

IUPAC3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(COc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H9F3O3/c15-10-4-11(16)6-12(5-10)20-7-9-3-8(14(18)19)1-2-13(9)17/h1-6H,7H2,(H,18,19)
InChIKeyJYWLIHMSLWBOCZ-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.38
Rot. Bonds4

About 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid

3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid (PubChem CID 63073644) has the molecular formula C14H9F3O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
PubChem CID63073644
Molecular FormulaC14H9F3O3
Molecular Weight282.22 g/mol
Exact Mass282.05
IUPAC Name3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(COc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H9F3O3/c15-10-4-11(16)6-12(5-10)20-7-9-3-8(14(18)19)1-2-13(9)17/h1-6H,7H2,(H,18,19)
InChIKeyJYWLIHMSLWBOCZ-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
CID 102765519
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
CID 63075215
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
4-fluoro-3-[(4-propylphenoxy)methyl]benzoic acid
CID 63530139
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486
5-[(5-carbamoyl-2-fluorophenyl)methoxy]pyridine-3-carboxylic acid
CID 63851699
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid (CID 63073644) is 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(COc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid?
The InChIKey is JYWLIHMSLWBOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O3/c15-10-4-11(16)6-12(5-10)20-7-9-3-8(14(18)19)1-2-13(9)17/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid?
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid has a molecular weight of 282.22 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63073644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).