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

C20H15F3N2O3 — CID 19971374

IUPAC[4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)28-18-7-3-13(4-8-18)12-1-5-17(6-2-12)27-19(26)14-9-15(24)11-16(25)10-14/h1-11H,24-25H2
InChIKeyKQSLSQWKZIWTFA-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.64
Rot. Bonds4

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

[4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate (PubChem CID 19971374) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate
PubChem CID19971374
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name[4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)28-18-7-3-13(4-8-18)12-1-5-17(6-2-12)27-19(26)14-9-15(24)11-16(25)10-14/h1-11H,24-25H2
InChIKeyKQSLSQWKZIWTFA-UHFFFAOYSA-N
XLogP4.64
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate?
The IUPAC name of [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate (CID 19971374) is [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate?
The InChIKey is KQSLSQWKZIWTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c21-20(22,23)28-18-7-3-13(4-8-18)12-1-5-17(6-2-12)27-19(26)14-9-15(24)11-16(25)10-14/h1-11H,24-25H2.
What are the key properties of [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate?
[4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate has a molecular weight of 388.35 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 19971374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).