[3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate

C22H14F6N2O4 — CID 140896255

IUPAC[3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate
SMILESNc1ccc(C(=O)Oc2cccc(C(=O)Oc3ccc(N)c(C(F)(F)F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N2O4/c23-21(24,25)16-9-12(29)4-6-15(16)20(32)34-13-3-1-2-11(8-13)19(31)33-14-5-7-18(30)17(10-14)22(26,27)28/h1-10H,29-30H2
InChIKeyRRBGCKOFECHTKT-UHFFFAOYSA-N
MW484.35 g/mol
LogP5.33
Rot. Bonds4

About [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate

[3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate (PubChem CID 140896255) has the molecular formula C22H14F6N2O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate
PubChem CID140896255
Molecular FormulaC22H14F6N2O4
Molecular Weight484.35 g/mol
Exact Mass484.09
IUPAC Name[3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate
SMILESNc1ccc(C(=O)Oc2cccc(C(=O)Oc3ccc(N)c(C(F)(F)F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N2O4/c23-21(24,25)16-9-12(29)4-6-15(16)20(32)34-13-3-1-2-11(8-13)19(31)33-14-5-7-18(30)17(10-14)22(26,27)28/h1-10H,29-30H2
InChIKeyRRBGCKOFECHTKT-UHFFFAOYSA-N
XLogP5.33
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 55.33
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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Related Compounds

4-Aminophenyl 4-Aminobenzoate
CID 15491725
4-Nitro-phenyl-(4-nitro-2-trifluoromethyl)-benzoate (6)
CID 129010628
(4-(4-Aminobenzoyl)oxyphenyl) 4-aminobenzoate
CID 323908
(4-Phenoxyphenyl) 4-aminobenzoate
CID 2802704
(4-Benzoyloxyphenyl) 4-aminobenzoate
CID 323906
Bis(4-amino-3-methylphenyl) terephthalate
CID 129826227
4-(4-Aminophenyloxy)phenyl-4-aminobenzamide
CID 129867172
Naphthalene-1,4-diyl bis(4-aminobenzoate)
CID 139641188
2,2'-Biphenyldiyl bis(4-aminobenzoate)
CID 6610705
4-[5-[4-Amino-2-(trifluoromethyl)phenyl]furan-2-yl]-3-(trifluoromethyl)aniline
CID 10548176
1-[2-Amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone
CID 19780769
2-Amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid
CID 54462464

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate?
The IUPAC name of [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate (CID 140896255) is [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate?
The canonical SMILES for [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate is Nc1ccc(C(=O)Oc2cccc(C(=O)Oc3ccc(N)c(C(F)(F)F)c3)c2)c(C(F)(F)F)c1.
What is the InChIKey of [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate?
The InChIKey is RRBGCKOFECHTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O4/c23-21(24,25)16-9-12(29)4-6-15(16)20(32)34-13-3-1-2-11(8-13)19(31)33-14-5-7-18(30)17(10-14)22(26,27)28/h1-10H,29-30H2.
What are the key properties of [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate?
[3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate has a molecular weight of 484.35 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-amino-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 140896255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).