N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide

C22H16F6N4O2 — CID 102518969

IUPACN-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(N(C(=O)C(F)(F)F)c2ccc(N(C(=O)C(F)(F)F)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C22H16F6N4O2/c23-21(24,25)19(33)31(15-5-1-13(29)2-6-15)17-9-11-18(12-10-17)32(20(34)22(26,27)28)16-7-3-14(30)4-8-16/h1-12H,29-30H2
InChIKeyMIRQFNXFMIMKOM-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.30
Rot. Bonds4

About N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide

N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 102518969) has the molecular formula C22H16F6N4O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide
PubChem CID102518969
Molecular FormulaC22H16F6N4O2
Molecular Weight482.38 g/mol
Exact Mass482.12
IUPAC NameN-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(N(C(=O)C(F)(F)F)c2ccc(N(C(=O)C(F)(F)F)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C22H16F6N4O2/c23-21(24,25)19(33)31(15-5-1-13(29)2-6-15)17-9-11-18(12-10-17)32(20(34)22(26,27)28)16-7-3-14(30)4-8-16/h1-12H,29-30H2
InChIKeyMIRQFNXFMIMKOM-UHFFFAOYSA-N
XLogP5.30
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide (CID 102518969) is N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide is Nc1ccc(N(C(=O)C(F)(F)F)c2ccc(N(C(=O)C(F)(F)F)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is MIRQFNXFMIMKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O2/c23-21(24,25)19(33)31(15-5-1-13(29)2-6-15)17-9-11-18(12-10-17)32(20(34)22(26,27)28)16-7-3-14(30)4-8-16/h1-12H,29-30H2.
What are the key properties of N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide?
N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 482.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 102518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).