2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine

C26H20F6N4O3 — CID 141224962

IUPAC2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESNc1cc(C(F)(F)F)cc(N)c1Oc1ccc(Oc2ccc(Oc3c(N)cc(C(F)(F)F)cc3N)cc2)cc1
InChIInChI=1S/C26H20F6N4O3/c27-25(28,29)13-9-19(33)23(20(34)10-13)38-17-5-1-15(2-6-17)37-16-3-7-18(8-4-16)39-24-21(35)11-14(12-22(24)36)26(30,31)32/h1-12H,33-36H2
InChIKeyIBQJEKFXXGWQEI-UHFFFAOYSA-N
MW550.46 g/mol
LogP7.43
Rot. Bonds6

About 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine

2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 141224962) has the molecular formula C26H20F6N4O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID141224962
Molecular FormulaC26H20F6N4O3
Molecular Weight550.46 g/mol
Exact Mass550.14
IUPAC Name2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESNc1cc(C(F)(F)F)cc(N)c1Oc1ccc(Oc2ccc(Oc3c(N)cc(C(F)(F)F)cc3N)cc2)cc1
InChIInChI=1S/C26H20F6N4O3/c27-25(28,29)13-9-19(33)23(20(34)10-13)38-17-5-1-15(2-6-17)37-16-3-7-18(8-4-16)39-24-21(35)11-14(12-22(24)36)26(30,31)32/h1-12H,33-36H2
InChIKeyIBQJEKFXXGWQEI-UHFFFAOYSA-N
XLogP7.43
TPSA131.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine with MolForge

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Related Compounds

2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535
3-methyl-2-[4-(trifluoromethyl)phenoxy]aniline
CID 115550906
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
3-(4-ethoxyphenoxy)-5-(trifluoromethyl)aniline
CID 82990854
[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 61229517
[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
CID 167728223
[4-[4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 3809622
3-bromo-5-[4-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 171590489
5-[4-(trifluoromethyl)phenoxy]-1H-indazol-7-amine
CID 166073907
4-[4-(trifluoromethyl)phenoxy]quinolin-8-amine
CID 71678550
4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline
CID 19910092
4-[2-(4-aminophenoxy)-3-(trifluoromethyl)phenoxy]aniline
CID 141214402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine (CID 141224962) is 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine is Nc1cc(C(F)(F)F)cc(N)c1Oc1ccc(Oc2ccc(Oc3c(N)cc(C(F)(F)F)cc3N)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is IBQJEKFXXGWQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O3/c27-25(28,29)13-9-19(33)23(20(34)10-13)38-17-5-1-15(2-6-17)37-16-3-7-18(8-4-16)39-24-21(35)11-14(12-22(24)36)26(30,31)32/h1-12H,33-36H2.
What are the key properties of 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine?
2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 550.46 g/mol, XLogP of 7.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,6-diamino-4-(trifluoromethyl)phenoxy]phenoxy]phenoxy]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 141224962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).