bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone

C53H34F12N4O7 — CID 141458746

IUPACbis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
SMILESNc1ccc(Oc2cc(Oc3ccc(C(=O)c4ccc(Oc5cc(Oc6ccc(N)cc6C(F)(F)F)cc(Oc6ccc(N)cc6C(F)(F)F)c5)cc4)cc3)cc(Oc3ccc(N)cc3C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C53H34F12N4O7/c54-50(55,56)41-17-29(66)5-13-45(41)73-37-21-35(22-38(25-37)74-46-14-6-30(67)18-42(46)51(57,58)59)71-33-9-1-27(2-10-33)49(70)28-3-11-34(12-4-28)72-36-23-39(75-47-15-7-31(68)19-43(47)52(60,61)62)26-40(24-36)76-48-16-8-32(69)20-44(48)53(63,64)65/h1-26H,66-69H2
InChIKeyVGXSLWKWWOYQGQ-UHFFFAOYSA-N
MW1066.85 g/mol
LogP16.08
Rot. Bonds14

About bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone

bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone (PubChem CID 141458746) has the molecular formula C53H34F12N4O7 and a molecular weight of 1066.85 g/mol. Its IUPAC name is bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
PubChem CID141458746
Molecular FormulaC53H34F12N4O7
Molecular Weight1066.85 g/mol
Exact Mass1066.22
IUPAC Namebis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
SMILESNc1ccc(Oc2cc(Oc3ccc(C(=O)c4ccc(Oc5cc(Oc6ccc(N)cc6C(F)(F)F)cc(Oc6ccc(N)cc6C(F)(F)F)c5)cc4)cc3)cc(Oc3ccc(N)cc3C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C53H34F12N4O7/c54-50(55,56)41-17-29(66)5-13-45(41)73-37-21-35(22-38(25-37)74-46-14-6-30(67)18-42(46)51(57,58)59)71-33-9-1-27(2-10-33)49(70)28-3-11-34(12-4-28)72-36-23-39(75-47-15-7-31(68)19-43(47)52(60,61)62)26-40(24-36)76-48-16-8-32(69)20-44(48)53(63,64)65/h1-26H,66-69H2
InChIKeyVGXSLWKWWOYQGQ-UHFFFAOYSA-N
XLogP16.08
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.85
LogP ≤ 516.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849
[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
CID 57313904
4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
CID 65483620
4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline
CID 671283
[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate
CID 175276684
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
4-(phenoxy)-3-(trifluoromethyl)aniline;3-(trifluoromethyl)benzene-4-id-1-amine;uranium(2+)
CID 162520552
5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
9H-fluorene-2,7-diamine;4-phenoxy-3-(trifluoromethyl)aniline
CID 175585193
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942

Frequently Asked Questions

What is the IUPAC name of bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone?
The IUPAC name of bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone (CID 141458746) is bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone.
What is the SMILES notation for bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone?
The canonical SMILES for bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone is Nc1ccc(Oc2cc(Oc3ccc(C(=O)c4ccc(Oc5cc(Oc6ccc(N)cc6C(F)(F)F)cc(Oc6ccc(N)cc6C(F)(F)F)c5)cc4)cc3)cc(Oc3ccc(N)cc3C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone?
The InChIKey is VGXSLWKWWOYQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34F12N4O7/c54-50(55,56)41-17-29(66)5-13-45(41)73-37-21-35(22-38(25-37)74-46-14-6-30(67)18-42(46)51(57,58)59)71-33-9-1-27(2-10-33)49(70)28-3-11-34(12-4-28)72-36-23-39(75-47-15-7-31(68)19-43(47)52(60,61)62)26-40(24-36)76-48-16-8-32(69)20-44(48)53(63,64)65/h1-26H,66-69H2.
What are the key properties of bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone?
bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone has a molecular weight of 1066.85 g/mol, XLogP of 16.08, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone is sourced from PubChem (CID 141458746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).