4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate

C23H13F9N2O4 — CID 140896209

IUPAC4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate
SMILESNc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H13F9N2O4/c24-21(25,26)14-7-10(19(35)38-18-6-2-11(33)8-16(18)23(30,31)32)1-4-13(14)20(36)37-12-3-5-17(34)15(9-12)22(27,28)29/h1-9H,33-34H2
InChIKeyKQOWEGQWVAVWHV-UHFFFAOYSA-N
MW552.35 g/mol
LogP6.35
Rot. Bonds4

About 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate

4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate (PubChem CID 140896209) has the molecular formula C23H13F9N2O4 and a molecular weight of 552.35 g/mol. Its IUPAC name is 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate
PubChem CID140896209
Molecular FormulaC23H13F9N2O4
Molecular Weight552.35 g/mol
Exact Mass552.07
IUPAC Name4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate
SMILESNc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H13F9N2O4/c24-21(25,26)14-7-10(19(35)38-18-6-2-11(33)8-16(18)23(30,31)32)1-4-13(14)20(36)37-12-3-5-17(34)15(9-12)22(27,28)29/h1-9H,33-34H2
InChIKeyKQOWEGQWVAVWHV-UHFFFAOYSA-N
XLogP6.35
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate (CID 140896209) is 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate is Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate?
The InChIKey is KQOWEGQWVAVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F9N2O4/c24-21(25,26)14-7-10(19(35)38-18-6-2-11(33)8-16(18)23(30,31)32)1-4-13(14)20(36)37-12-3-5-17(34)15(9-12)22(27,28)29/h1-9H,33-34H2.
What are the key properties of 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate?
4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate has a molecular weight of 552.35 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-amino-2-(trifluoromethyl)phenyl] 1-O-[4-amino-3-(trifluoromethyl)phenyl] 2-(trifluoromethyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 140896209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).