2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid

C14H9F3O3 — CID 114560379

IUPAC2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid
SMILESCOc1cc(F)c(-c2cccc(F)c2C(=O)O)c(F)c1
InChIInChI=1S/C14H9F3O3/c1-20-7-5-10(16)12(11(17)6-7)8-3-2-4-9(15)13(8)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeyXHDWDLVRJSMIEF-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.48
Rot. Bonds3

About 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid

2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid (PubChem CID 114560379) has the molecular formula C14H9F3O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid
PubChem CID114560379
Molecular FormulaC14H9F3O3
Molecular Weight282.22 g/mol
Exact Mass282.05
IUPAC Name2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid
SMILESCOc1cc(F)c(-c2cccc(F)c2C(=O)O)c(F)c1
InChIInChI=1S/C14H9F3O3/c1-20-7-5-10(16)12(11(17)6-7)8-3-2-4-9(15)13(8)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeyXHDWDLVRJSMIEF-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid
CID 81475981
3-(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoic acid
CID 61026090
6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxylic acid
CID 59226555
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
2-chloro-6-(2-fluoro-5-methoxyphenyl)benzoic acid
CID 53226527
2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid
CID 114560415
1-[2-fluoro-6-(3-methoxyphenyl)phenyl]ethanone
CID 175686725
2-(3,4-difluorophenyl)-6-fluorobenzoic acid
CID 53225881
2-fluoro-6-(2-methyl-4-pyridinyl)benzoic acid
CID 114560371
2-fluoro-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228236
3-(2-fluoro-4-methoxyphenyl)-2-methylbenzoic acid
CID 53226480
1-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]ethanone
CID 54911823

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid (CID 114560379) is 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid is COc1cc(F)c(-c2cccc(F)c2C(=O)O)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid?
The InChIKey is XHDWDLVRJSMIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O3/c1-20-7-5-10(16)12(11(17)6-7)8-3-2-4-9(15)13(8)14(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid?
2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid has a molecular weight of 282.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid is sourced from PubChem (CID 114560379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).