3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid

C18H15F4NO4 — CID 67175101

IUPAC3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(F)cc1C(F)(F)F)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H15F4NO4/c1-11(24)9-23(14-4-2-3-12(7-14)17(25)26)10-27-16-6-5-13(19)8-15(16)18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyHZJUYEDQAKYFHB-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.97
Rot. Bonds7

About 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid

3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid (PubChem CID 67175101) has the molecular formula C18H15F4NO4 and a molecular weight of 385.31 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
PubChem CID67175101
Molecular FormulaC18H15F4NO4
Molecular Weight385.31 g/mol
Exact Mass385.09
IUPAC Name3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(F)cc1C(F)(F)F)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H15F4NO4/c1-11(24)9-23(14-4-2-3-12(7-14)17(25)26)10-27-16-6-5-13(19)8-15(16)18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyHZJUYEDQAKYFHB-UHFFFAOYSA-N
XLogP3.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174692
3-[(4-chloro-2-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
CID 67174813
3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174941
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
CID 67175046
4-fluoro-1-[[4-fluoro-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607729
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
3-(dimethylamino)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 110795180
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid (CID 67175101) is 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid.
What is the SMILES notation for 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The canonical SMILES for 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid is CC(=O)CN(COc1ccc(F)cc1C(F)(F)F)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The InChIKey is HZJUYEDQAKYFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO4/c1-11(24)9-23(14-4-2-3-12(7-14)17(25)26)10-27-16-6-5-13(19)8-15(16)18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid has a molecular weight of 385.31 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid is sourced from PubChem (CID 67175101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).