2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol

C15H10F8N2O2 — CID 23496587

IUPAC2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol
SMILESNc1cc(C(F)(F)c2cc(N)c(O)cc2C(F)(F)F)c(C(F)(F)F)cc1O
InChIInChI=1S/C15H10F8N2O2/c16-13(17,5-1-9(24)11(26)3-7(5)14(18,19)20)6-2-10(25)12(27)4-8(6)15(21,22)23/h1-4,26-27H,24-25H2
InChIKeyIVDHTKBZSPYEEC-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.44
Rot. Bonds2

About 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol

2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol (PubChem CID 23496587) has the molecular formula C15H10F8N2O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol
PubChem CID23496587
Molecular FormulaC15H10F8N2O2
Molecular Weight402.24 g/mol
Exact Mass402.06
IUPAC Name2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol
SMILESNc1cc(C(F)(F)c2cc(N)c(O)cc2C(F)(F)F)c(C(F)(F)F)cc1O
InChIInChI=1S/C15H10F8N2O2/c16-13(17,5-1-9(24)11(26)3-7(5)14(18,19)20)6-2-10(25)12(27)4-8(6)15(21,22)23/h1-4,26-27H,24-25H2
InChIKeyIVDHTKBZSPYEEC-UHFFFAOYSA-N
XLogP4.44
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol (CID 23496587) is 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol is Nc1cc(C(F)(F)c2cc(N)c(O)cc2C(F)(F)F)c(C(F)(F)F)cc1O.
What is the InChIKey of 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol?
The InChIKey is IVDHTKBZSPYEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F8N2O2/c16-13(17,5-1-9(24)11(26)3-7(5)14(18,19)20)6-2-10(25)12(27)4-8(6)15(21,22)23/h1-4,26-27H,24-25H2.
What are the key properties of 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol?
2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol has a molecular weight of 402.24 g/mol, XLogP of 4.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 23496587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).