4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine

C14H12F6N4O — CID 171392826

IUPAC4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(Oc2cc(N)c(N)cc2C(F)(F)F)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H12F6N4O/c15-13(16,17)5-1-7(21)9(23)3-11(5)25-12-4-10(24)8(22)2-6(12)14(18,19)20/h1-4H,21-24H2
InChIKeyPLJFITARJLXSKI-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.85
Rot. Bonds2

About 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine

4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 171392826) has the molecular formula C14H12F6N4O and a molecular weight of 366.27 g/mol. Its IUPAC name is 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID171392826
Molecular FormulaC14H12F6N4O
Molecular Weight366.27 g/mol
Exact Mass366.09
IUPAC Name4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(Oc2cc(N)c(N)cc2C(F)(F)F)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H12F6N4O/c15-13(16,17)5-1-7(21)9(23)3-11(5)25-12-4-10(24)8(22)2-6(12)14(18,19)20/h1-4H,21-24H2
InChIKeyPLJFITARJLXSKI-UHFFFAOYSA-N
XLogP3.85
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.85
H-Bond Donors ≤ 54
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 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine (CID 171392826) is 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(Oc2cc(N)c(N)cc2C(F)(F)F)c(C(F)(F)F)cc1N.
What is the InChIKey of 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is PLJFITARJLXSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N4O/c15-13(16,17)5-1-7(21)9(23)3-11(5)25-12-4-10(24)8(22)2-6(12)14(18,19)20/h1-4H,21-24H2.
What are the key properties of 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine?
4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 366.27 g/mol, XLogP of 3.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-diamino-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 171392826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).