(E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one

C17H11F6NO2 — CID 71819502

IUPAC(E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C17H11F6NO2/c18-16(19,20)10-5-9(6-11(7-10)17(21,22)23)1-4-14(25)13-3-2-12(24)8-15(13)26/h1-8,26H,24H2/b4-1+
InChIKeyZAKATBBJLDVIBJ-DAFODLJHSA-N
MW375.27 g/mol
LogP4.91
Rot. Bonds3

About (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 71819502) has the molecular formula C17H11F6NO2 and a molecular weight of 375.27 g/mol. Its IUPAC name is (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID71819502
Molecular FormulaC17H11F6NO2
Molecular Weight375.27 g/mol
Exact Mass375.07
IUPAC Name(E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C17H11F6NO2/c18-16(19,20)10-5-9(6-11(7-10)17(21,22)23)1-4-14(25)13-3-2-12(24)8-15(13)26/h1-8,26H,24H2/b4-1+
InChIKeyZAKATBBJLDVIBJ-DAFODLJHSA-N
XLogP4.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 71819502) is (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one is Nc1ccc(C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1.
What is the InChIKey of (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ZAKATBBJLDVIBJ-DAFODLJHSA-N. The full InChI is InChI=1S/C17H11F6NO2/c18-16(19,20)10-5-9(6-11(7-10)17(21,22)23)1-4-14(25)13-3-2-12(24)8-15(13)26/h1-8,26H,24H2/b4-1+.
What are the key properties of (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 375.27 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-amino-2-hydroxyphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71819502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).