1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone

C16H10F6N2O3 — CID 19780769

IUPAC1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone
SMILESNc1ccc(Oc2ccc(N)c(C(=O)C(F)(F)F)c2)cc1C(=O)C(F)(F)F
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)13(25)9-5-7(1-3-11(9)23)27-8-2-4-12(24)10(6-8)14(26)16(20,21)22/h1-6H,23-24H2
InChIKeyREQWCJPDXMLHFN-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.13
Rot. Bonds4

About 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone

1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone (PubChem CID 19780769) has the molecular formula C16H10F6N2O3 and a molecular weight of 392.26 g/mol. Its IUPAC name is 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone
PubChem CID19780769
Molecular FormulaC16H10F6N2O3
Molecular Weight392.26 g/mol
Exact Mass392.06
IUPAC Name1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone
SMILESNc1ccc(Oc2ccc(N)c(C(=O)C(F)(F)F)c2)cc1C(=O)C(F)(F)F
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)13(25)9-5-7(1-3-11(9)23)27-8-2-4-12(24)10(6-8)14(26)16(20,21)22/h1-6H,23-24H2
InChIKeyREQWCJPDXMLHFN-UHFFFAOYSA-N
XLogP4.13
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone (CID 19780769) is 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone is Nc1ccc(Oc2ccc(N)c(C(=O)C(F)(F)F)c2)cc1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is REQWCJPDXMLHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3/c17-15(18,19)13(25)9-5-7(1-3-11(9)23)27-8-2-4-12(24)10(6-8)14(26)16(20,21)22/h1-6H,23-24H2.
What are the key properties of 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone?
1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 392.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[4-amino-3-(2,2,2-trifluoroacetyl)phenoxy]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 19780769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).