3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline

C21H11F11N2O2 — CID 18692220

IUPAC3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline
SMILESNc1c(F)ccc(Oc2ccc(C(F)(F)F)c(Oc3ccc(F)c(N)c3C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C21H11F11N2O2/c22-10-3-5-12(15(17(10)33)20(27,28)29)35-8-1-2-9(19(24,25)26)14(7-8)36-13-6-4-11(23)18(34)16(13)21(30,31)32/h1-7H,33-34H2
InChIKeyJGZZRTILLVXPMB-UHFFFAOYSA-N
MW532.31 g/mol
LogP7.77
Rot. Bonds4

About 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline

3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline (PubChem CID 18692220) has the molecular formula C21H11F11N2O2 and a molecular weight of 532.31 g/mol. Its IUPAC name is 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline
PubChem CID18692220
Molecular FormulaC21H11F11N2O2
Molecular Weight532.31 g/mol
Exact Mass532.06
IUPAC Name3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline
SMILESNc1c(F)ccc(Oc2ccc(C(F)(F)F)c(Oc3ccc(F)c(N)c3C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C21H11F11N2O2/c22-10-3-5-12(15(17(10)33)20(27,28)29)35-8-1-2-9(19(24,25)26)14(7-8)36-13-6-4-11(23)18(34)16(13)21(30,31)32/h1-7H,33-34H2
InChIKeyJGZZRTILLVXPMB-UHFFFAOYSA-N
XLogP7.77
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.31
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline
CID 18691877
3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline
CID 18691777
5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline
CID 18691823
3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline
CID 18692084
4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
3-[3-[3-amino-4,6-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-4-(trifluoromethyl)phenoxy]-4,6-difluoro-2-(trifluoromethyl)aniline
CID 18691980
5-[3-[5-amino-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)aniline
CID 18691924
5-[5-[3-amino-4,5-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,3-bis(trifluoromethyl)aniline
CID 18691812
2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 86637885
3,6-dichloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridazine
CID 102747092
3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline
CID 18691816
4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
CID 83232506

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline (CID 18692220) is 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline is Nc1c(F)ccc(Oc2ccc(C(F)(F)F)c(Oc3ccc(F)c(N)c3C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline?
The InChIKey is JGZZRTILLVXPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F11N2O2/c22-10-3-5-12(15(17(10)33)20(27,28)29)35-8-1-2-9(19(24,25)26)14(7-8)36-13-6-4-11(23)18(34)16(13)21(30,31)32/h1-7H,33-34H2.
What are the key properties of 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline?
3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline has a molecular weight of 532.31 g/mol, XLogP of 7.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 18692220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).