4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline

C26H10F14N2O2 — CID 54530043

IUPAC4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)cc4C(F)(F)F)c(F)c3F)c(F)c2F)c(C(F)(F)F)c1
InChIInChI=1S/C26H10F14N2O2/c27-15-13(16(28)20(32)23(19(15)31)43-11-3-1-7(41)5-9(11)25(35,36)37)14-17(29)21(33)24(22(34)18(14)30)44-12-4-2-8(42)6-10(12)26(38,39)40/h1-6H,41-42H2
InChIKeyYVWGGDZQHVSWTN-UHFFFAOYSA-N
MW648.35 g/mol
LogP9.25
Rot. Bonds5

About 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline

4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline (PubChem CID 54530043) has the molecular formula C26H10F14N2O2 and a molecular weight of 648.35 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline
PubChem CID54530043
Molecular FormulaC26H10F14N2O2
Molecular Weight648.35 g/mol
Exact Mass648.05
IUPAC Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)cc4C(F)(F)F)c(F)c3F)c(F)c2F)c(C(F)(F)F)c1
InChIInChI=1S/C26H10F14N2O2/c27-15-13(16(28)20(32)23(19(15)31)43-11-3-1-7(41)5-9(11)25(35,36)37)14-17(29)21(33)24(22(34)18(14)30)44-12-4-2-8(42)6-10(12)26(38,39)40/h1-6H,41-42H2
InChIKeyYVWGGDZQHVSWTN-UHFFFAOYSA-N
XLogP9.25
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.35
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794
4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline
CID 176916153
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-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline
CID 18691975
4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine
CID 14512800
3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline
CID 18692248
4-[2-[4-amino-2-(trifluoromethyl)phenoxy]-4-tert-butylphenoxy]-3-(trifluoromethyl)aniline
CID 102252770
4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
CID 90293468
4-(2-iodophenoxy)-3-(trifluoromethyl)aniline
CID 55191480
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-[(5-fluoro-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline
CID 61389468

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline (CID 54530043) is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)cc4C(F)(F)F)c(F)c3F)c(F)c2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is YVWGGDZQHVSWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F14N2O2/c27-15-13(16(28)20(32)23(19(15)31)43-11-3-1-7(41)5-9(11)25(35,36)37)14-17(29)21(33)24(22(34)18(14)30)44-12-4-2-8(42)6-10(12)26(38,39)40/h1-6H,41-42H2.
What are the key properties of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline?
4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 648.35 g/mol, XLogP of 9.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 54530043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).