3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid

C21H14F3NO5 — CID 175730003

IUPAC3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1-c1cc(OC(F)(F)F)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H14F3NO5/c22-21(23,24)30-16-8-14(11-1-3-12(4-2-11)19(26)27)7-15(9-16)17-6-5-13(20(28)29)10-18(17)25/h1-10H,25H2,(H,26,27)(H,28,29)
InChIKeyQXKPBBBXXYOIBH-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.90
Rot. Bonds5

About 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid

3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 175730003) has the molecular formula C21H14F3NO5 and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID175730003
Molecular FormulaC21H14F3NO5
Molecular Weight417.34 g/mol
Exact Mass417.08
IUPAC Name3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1-c1cc(OC(F)(F)F)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H14F3NO5/c22-21(23,24)30-16-8-14(11-1-3-12(4-2-11)19(26)27)7-15(9-16)17-6-5-13(20(28)29)10-18(17)25/h1-10H,25H2,(H,26,27)(H,28,29)
InChIKeyQXKPBBBXXYOIBH-UHFFFAOYSA-N
XLogP4.90
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid (CID 175730003) is 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid is Nc1cc(C(=O)O)ccc1-c1cc(OC(F)(F)F)cc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is QXKPBBBXXYOIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO5/c22-21(23,24)30-16-8-14(11-1-3-12(4-2-11)19(26)27)7-15(9-16)17-6-5-13(20(28)29)10-18(17)25/h1-10H,25H2,(H,26,27)(H,28,29).
What are the key properties of 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid?
3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 417.34 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 175730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).