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

C46H32F12N4O4 — CID 19805070

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H18F6N2O2.C20H14F6N2O2/c27-25(28,29)21-13-17(33)5-11-23(21)35-19-7-1-15(2-8-19)16-3-9-20(10-4-16)36-24-12-6-18(34)14-22(24)26(30,31)32;21-19(22,23)15-9-11(27)1-7-17(15)29-13-3-5-14(6-4-13)30-18-8-2-12(28)10-16(18)20(24,25)26/h1-14H,33-34H2;1-10H,27-28H2
InChIKeyYVESCJDQZAOKQD-UHFFFAOYSA-N
MW932.76 g/mol
LogP14.61
Rot. Bonds9

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

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 19805070) has the molecular formula C46H32F12N4O4 and a molecular weight of 932.76 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID19805070
Molecular FormulaC46H32F12N4O4
Molecular Weight932.76 g/mol
Exact Mass932.22
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H18F6N2O2.C20H14F6N2O2/c27-25(28,29)21-13-17(33)5-11-23(21)35-19-7-1-15(2-8-19)16-3-9-20(10-4-16)36-24-12-6-18(34)14-22(24)26(30,31)32;21-19(22,23)15-9-11(27)1-7-17(15)29-13-3-5-14(6-4-13)30-18-8-2-12(28)10-16(18)20(24,25)26/h1-14H,33-34H2;1-10H,27-28H2
InChIKeyYVESCJDQZAOKQD-UHFFFAOYSA-N
XLogP14.61
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.76
LogP ≤ 514.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 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) is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is YVESCJDQZAOKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O2.C20H14F6N2O2/c27-25(28,29)21-13-17(33)5-11-23(21)35-19-7-1-15(2-8-19)16-3-9-20(10-4-16)36-24-12-6-18(34)14-22(24)26(30,31)32;21-19(22,23)15-9-11(27)1-7-17(15)29-13-3-5-14(6-4-13)30-18-8-2-12(28)10-16(18)20(24,25)26/h1-14H,33-34H2;1-10H,27-28H2.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline?
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 932.76 g/mol, XLogP of 14.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 19805070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).