4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline

C39H27F9N4O3 — CID 90293468

IUPAC4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccccc2N(c2ccccc2Oc2ccc(N)cc2C(F)(F)F)c2ccccc2Oc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C39H27F9N4O3/c40-37(41,42)25-19-22(49)13-16-31(25)53-34-10-4-1-7-28(34)52(29-8-2-5-11-35(29)54-32-17-14-23(50)20-26(32)38(43,44)45)30-9-3-6-12-36(30)55-33-18-15-24(51)21-27(33)39(46,47)48/h1-21H,49-51H2
InChIKeyNJOFBXFVKGHTKD-UHFFFAOYSA-N
MW770.65 g/mol
LogP12.34
Rot. Bonds9

About 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline

4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 90293468) has the molecular formula C39H27F9N4O3 and a molecular weight of 770.65 g/mol. Its IUPAC name is 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID90293468
Molecular FormulaC39H27F9N4O3
Molecular Weight770.65 g/mol
Exact Mass770.19
IUPAC Name4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccccc2N(c2ccccc2Oc2ccc(N)cc2C(F)(F)F)c2ccccc2Oc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C39H27F9N4O3/c40-37(41,42)25-19-22(49)13-16-31(25)53-34-10-4-1-7-28(34)52(29-8-2-5-11-35(29)54-32-17-14-23(50)20-26(32)38(43,44)45)30-9-3-6-12-36(30)55-33-18-15-24(51)21-27(33)39(46,47)48/h1-21H,49-51H2
InChIKeyNJOFBXFVKGHTKD-UHFFFAOYSA-N
XLogP12.34
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.65
LogP ≤ 512.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
CID 18793542
4-(2-iodophenoxy)-3-(trifluoromethyl)aniline
CID 55191480
2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 107711923
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432
3-(difluoromethyl)-4-[2-(trifluoromethyl)phenoxy]aniline
CID 63735664
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-[2-[4-amino-2-(trifluoromethyl)phenoxy]-4-tert-butylphenoxy]-3-(trifluoromethyl)aniline
CID 102252770
5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline
CID 176916153
4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline
CID 54530043
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline (CID 90293468) is 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccccc2N(c2ccccc2Oc2ccc(N)cc2C(F)(F)F)c2ccccc2Oc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is NJOFBXFVKGHTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F9N4O3/c40-37(41,42)25-19-22(49)13-16-31(25)53-34-10-4-1-7-28(34)52(29-8-2-5-11-35(29)54-32-17-14-23(50)20-26(32)38(43,44)45)30-9-3-6-12-36(30)55-33-18-15-24(51)21-27(33)39(46,47)48/h1-21H,49-51H2.
What are the key properties of 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline?
4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 770.65 g/mol, XLogP of 12.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 90293468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).