4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline

C55H51F6N5O4 — CID 157445194

IUPAC4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Cc1ccc(C(C(F)(F)F)C(F)(F)F)cc1N.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O2.C18H16N2O2.C10H9F6N/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26;19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16;1-5-2-3-6(4-7(5)17)8(9(11,12)13)10(14,15)16/h3-18H,28-29H2,1-2H3;1-12H,19-20H2;2-4,8H,17H2,1H3
InChIKeyBSDFYAUHZXFVNE-UHFFFAOYSA-N
MW960.03 g/mol
LogP14.98
Rot. Bonds11

About 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline

4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline (PubChem CID 157445194) has the molecular formula C55H51F6N5O4 and a molecular weight of 960.03 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline.

Molecular Properties

Compound Name4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
PubChem CID157445194
Molecular FormulaC55H51F6N5O4
Molecular Weight960.03 g/mol
Exact Mass959.38
IUPAC Name4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Cc1ccc(C(C(F)(F)F)C(F)(F)F)cc1N.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O2.C18H16N2O2.C10H9F6N/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26;19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16;1-5-2-3-6(4-7(5)17)8(9(11,12)13)10(14,15)16/h3-18H,28-29H2,1-2H3;1-12H,19-20H2;2-4,8H,17H2,1H3
InChIKeyBSDFYAUHZXFVNE-UHFFFAOYSA-N
XLogP14.98
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.03
LogP ≤ 514.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline with MolForge

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Related Compounds

4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene
CID 151658047
4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
CID 12994030
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419
3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline
CID 139685602
4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 172849484
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 160671980
4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
CID 19020891
4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
CID 158953652
3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline
CID 151186344

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
The IUPAC name of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline (CID 157445194) is 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline.
What is the SMILES notation for 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
The canonical SMILES for 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline is CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Cc1ccc(C(C(F)(F)F)C(F)(F)F)cc1N.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
The InChIKey is BSDFYAUHZXFVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2.C18H16N2O2.C10H9F6N/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26;19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16;1-5-2-3-6(4-7(5)17)8(9(11,12)13)10(14,15)16/h3-18H,28-29H2,1-2H3;1-12H,19-20H2;2-4,8H,17H2,1H3.
What are the key properties of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline has a molecular weight of 960.03 g/mol, XLogP of 14.98, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline is sourced from PubChem (CID 157445194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).