3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid

C15H9ClF4O3 — CID 155145900

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H9ClF4O3/c16-12-6-10(15(18,19)20)1-2-13(12)23-7-8-3-9(14(21)22)5-11(17)4-8/h1-6H,7H2,(H,21,22)
InChIKeyWSQNJLCJGCKOFD-UHFFFAOYSA-N
MW348.68 g/mol
LogP4.78
Rot. Bonds4

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid (PubChem CID 155145900) has the molecular formula C15H9ClF4O3 and a molecular weight of 348.68 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid
PubChem CID155145900
Molecular FormulaC15H9ClF4O3
Molecular Weight348.68 g/mol
Exact Mass348.02
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H9ClF4O3/c16-12-6-10(15(18,19)20)1-2-13(12)23-7-8-3-9(14(21)22)5-11(17)4-8/h1-6H,7H2,(H,21,22)
InChIKeyWSQNJLCJGCKOFD-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzofenac
CID 91676
3-[(4-Chlorophenoxy)methyl]benzoic acid
CID 584777
3-[(2-Chlorophenoxy)methyl]benzoic acid
CID 584778
3-Chloro-p-anisic acid
CID 169982
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
3-{[2-Chloro-4-(hydroxymethyl)phenoxy]methyl}benzoic acid
CID 893460
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902
Methyl 4-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 44570903
Methyl 4-(3-chlorobenzyloxy)-3-chlorobenzoate
CID 44570905
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
4-[(2-Chlorophenoxy)methyl]benzoic acid
CID 661071
3-[(2,5-Dichlorophenoxy)methyl]benzoic acid
CID 584738

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid (CID 155145900) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid?
The InChIKey is WSQNJLCJGCKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4O3/c16-12-6-10(15(18,19)20)1-2-13(12)23-7-8-3-9(14(21)22)5-11(17)4-8/h1-6H,7H2,(H,21,22).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid has a molecular weight of 348.68 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 155145900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).