4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid

C14H9ClF2O3 — CID 106698363

IUPAC4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(F)cc2Cl)cc1F
InChIInChI=1S/C14H9ClF2O3/c15-11-6-9(16)2-4-13(11)20-7-8-1-3-10(14(18)19)12(17)5-8/h1-6H,7H2,(H,18,19)
InChIKeyKRVHSHFMSBWBDI-UHFFFAOYSA-N
MW298.67 g/mol
LogP3.90
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid

4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 106698363) has the molecular formula C14H9ClF2O3 and a molecular weight of 298.67 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
PubChem CID106698363
Molecular FormulaC14H9ClF2O3
Molecular Weight298.67 g/mol
Exact Mass298.02
IUPAC Name4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(F)cc2Cl)cc1F
InChIInChI=1S/C14H9ClF2O3/c15-11-6-9(16)2-4-13(11)20-7-8-1-3-10(14(18)19)12(17)5-8/h1-6H,7H2,(H,18,19)
InChIKeyKRVHSHFMSBWBDI-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881036
4-[(2-chloro-4-fluorophenoxy)methyl]benzamide
CID 27313029
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 60651653
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
2-[4-[(2-chloro-4-fluorophenoxy)methyl]phenyl]acetohydrazide
CID 105351476
4-[(2-chloro-4-fluorophenoxy)methyl]benzohydrazide
CID 63576415
2-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzoic acid
CID 107014211
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
4-fluoro-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 107014381
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 46738434

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid (CID 106698363) is 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(COc2ccc(F)cc2Cl)cc1F.
What is the InChIKey of 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is KRVHSHFMSBWBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O3/c15-11-6-9(16)2-4-13(11)20-7-8-1-3-10(14(18)19)12(17)5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid has a molecular weight of 298.67 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).