[4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate

C20H15F3N2O2 — CID 58050894

IUPAC[4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)15-5-1-12(2-6-15)13-3-7-18(8-4-13)27-19(26)14-9-16(24)11-17(25)10-14/h1-11H,24-25H2
InChIKeyQDWHZHRWQDXWSD-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.76
Rot. Bonds3

About [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate

[4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate (PubChem CID 58050894) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate
PubChem CID58050894
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name[4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)15-5-1-12(2-6-15)13-3-7-18(8-4-13)27-19(26)14-9-16(24)11-17(25)10-14/h1-11H,24-25H2
InChIKeyQDWHZHRWQDXWSD-UHFFFAOYSA-N
XLogP4.76
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate 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 [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate?
The IUPAC name of [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate (CID 58050894) is [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate?
The InChIKey is QDWHZHRWQDXWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c21-20(22,23)15-5-1-12(2-6-15)13-3-7-18(8-4-13)27-19(26)14-9-16(24)11-17(25)10-14/h1-11H,24-25H2.
What are the key properties of [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate?
[4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate has a molecular weight of 372.35 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 58050894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).