3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid

C18H15ClF3NO5 — CID 67175821

IUPAC3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(OC(F)(F)F)cc1Cl)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H15ClF3NO5/c1-11(24)9-23(13-4-2-3-12(7-13)17(25)26)10-27-16-6-5-14(8-15(16)19)28-18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyFSLHSNJGCBIMCY-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.37
Rot. Bonds8

About 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid

3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid (PubChem CID 67175821) has the molecular formula C18H15ClF3NO5 and a molecular weight of 417.77 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
PubChem CID67175821
Molecular FormulaC18H15ClF3NO5
Molecular Weight417.77 g/mol
Exact Mass417.06
IUPAC Name3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(OC(F)(F)F)cc1Cl)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H15ClF3NO5/c1-11(24)9-23(13-4-2-3-12(7-13)17(25)26)10-27-16-6-5-14(8-15(16)19)28-18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyFSLHSNJGCBIMCY-UHFFFAOYSA-N
XLogP4.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174941
3-[(4-chloro-2-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
CID 67174813
3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
CID 67175046
3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175101
3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174692
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
CID 155154132
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
[(2R)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-yl] hydrogen carbonate
CID 69302740
3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid
CID 174210111
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
2-(4-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 63411353
(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
CID 10096476

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid (CID 67175821) is 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid is CC(=O)CN(COc1ccc(OC(F)(F)F)cc1Cl)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The InChIKey is FSLHSNJGCBIMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO5/c1-11(24)9-23(13-4-2-3-12(7-13)17(25)26)10-27-16-6-5-14(8-15(16)19)28-18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid has a molecular weight of 417.77 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid is sourced from PubChem (CID 67175821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).