3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid

C18H15F6NO4 — CID 23378797

IUPAC3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C18H15F6NO4/c19-17(20,21)15(26)10-25(13-5-2-4-12(8-13)16(27)28)9-11-3-1-6-14(7-11)29-18(22,23)24/h1-8,15,26H,9-10H2,(H,27,28)
InChIKeyMFFXNAXUYCYOGT-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.21
Rot. Bonds7

About 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid

3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid (PubChem CID 23378797) has the molecular formula C18H15F6NO4 and a molecular weight of 423.31 g/mol. Its IUPAC name is 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
PubChem CID23378797
Molecular FormulaC18H15F6NO4
Molecular Weight423.31 g/mol
Exact Mass423.09
IUPAC Name3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C18H15F6NO4/c19-17(20,21)15(26)10-25(13-5-2-4-12(8-13)16(27)28)9-11-3-1-6-14(7-11)29-18(22,23)24/h1-8,15,26H,9-10H2,(H,27,28)
InChIKeyMFFXNAXUYCYOGT-UHFFFAOYSA-N
XLogP4.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
The IUPAC name of 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid (CID 23378797) is 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid.
What is the SMILES notation for 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
The canonical SMILES for 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid is O=C(O)c1cccc(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)c1.
What is the InChIKey of 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
The InChIKey is MFFXNAXUYCYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO4/c19-17(20,21)15(26)10-25(13-5-2-4-12(8-13)16(27)28)9-11-3-1-6-14(7-11)29-18(22,23)24/h1-8,15,26H,9-10H2,(H,27,28).
What are the key properties of 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid has a molecular weight of 423.31 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid is sourced from PubChem (CID 23378797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).