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

C54H40F12N4O4 — CID 157307509

IUPAC3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESNc1ccc(Oc2cccc(C(c3cccc(Oc4ccc(N)cc4)c3)(C(F)(F)F)C(F)(F)F)c2)cc1.Nc1cccc(Oc2cccc(C(c3cccc(Oc4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)c2)c1
InChIInChI=1S/2C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-5-1-9-21(13-17)36-23-11-3-7-19(34)15-23)18-6-2-10-22(14-18)37-24-12-4-8-20(35)16-24;28-26(29,30)25(27(31,32)33,17-3-1-5-23(15-17)36-21-11-7-19(34)8-12-21)18-4-2-6-24(16-18)37-22-13-9-20(35)10-14-22/h2*1-16H,34-35H2
InChIKeyBCQQYEYCAAEXIV-UHFFFAOYSA-N
MW1036.91 g/mol
LogP15.69
Rot. Bonds12

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

3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (PubChem CID 157307509) has the molecular formula C54H40F12N4O4 and a molecular weight of 1036.91 g/mol. Its IUPAC name is 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
PubChem CID157307509
Molecular FormulaC54H40F12N4O4
Molecular Weight1036.91 g/mol
Exact Mass1036.29
IUPAC Name3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESNc1ccc(Oc2cccc(C(c3cccc(Oc4ccc(N)cc4)c3)(C(F)(F)F)C(F)(F)F)c2)cc1.Nc1cccc(Oc2cccc(C(c3cccc(Oc4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)c2)c1
InChIInChI=1S/2C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-5-1-9-21(13-17)36-23-11-3-7-19(34)15-23)18-6-2-10-22(14-18)37-24-12-4-8-20(35)16-24;28-26(29,30)25(27(31,32)33,17-3-1-5-23(15-17)36-21-11-7-19(34)8-12-21)18-4-2-6-24(16-18)37-22-13-9-20(35)10-14-22/h2*1-16H,34-35H2
InChIKeyBCQQYEYCAAEXIV-UHFFFAOYSA-N
XLogP15.69
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.91
LogP ≤ 515.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
CID 87470163
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
CID 143534956
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
CID 126478251
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
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline
CID 57107456
4-[3-(1-amino-2-methylpropan-2-yl)phenoxy]aniline
CID 116996629
2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
CID 116996664
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
CID 57004671

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The IUPAC name of 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (CID 157307509) is 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.
What is the SMILES notation for 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The canonical SMILES for 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is Nc1ccc(Oc2cccc(C(c3cccc(Oc4ccc(N)cc4)c3)(C(F)(F)F)C(F)(F)F)c2)cc1.Nc1cccc(Oc2cccc(C(c3cccc(Oc4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The InChIKey is BCQQYEYCAAEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-5-1-9-21(13-17)36-23-11-3-7-19(34)15-23)18-6-2-10-22(14-18)37-24-12-4-8-20(35)16-24;28-26(29,30)25(27(31,32)33,17-3-1-5-23(15-17)36-21-11-7-19(34)8-12-21)18-4-2-6-24(16-18)37-22-13-9-20(35)10-14-22/h2*1-16H,34-35H2.
What are the key properties of 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline has a molecular weight of 1036.91 g/mol, XLogP of 15.69, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is sourced from PubChem (CID 157307509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).