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

C21H11F11N2O2 — CID 18692024

IUPAC3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
SMILESNc1cc(Oc2c(F)cc(C(F)(F)F)c(Oc3cc(N)cc(C(F)(F)F)c3)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H11F11N2O2/c22-15-7-14(21(30,31)32)17(35-12-3-8(19(24,25)26)1-10(33)5-12)16(23)18(15)36-13-4-9(20(27,28)29)2-11(34)6-13/h1-7H,33-34H2
InChIKeySNKBVCQEYWSEEK-UHFFFAOYSA-N
MW532.31 g/mol
LogP7.77
Rot. Bonds4

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

3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline (PubChem CID 18692024) has the molecular formula C21H11F11N2O2 and a molecular weight of 532.31 g/mol. Its IUPAC name is 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
PubChem CID18692024
Molecular FormulaC21H11F11N2O2
Molecular Weight532.31 g/mol
Exact Mass532.06
IUPAC Name3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
SMILESNc1cc(Oc2c(F)cc(C(F)(F)F)c(Oc3cc(N)cc(C(F)(F)F)c3)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H11F11N2O2/c22-15-7-14(21(30,31)32)17(35-12-3-8(19(24,25)26)1-10(33)5-12)16(23)18(15)36-13-4-9(20(27,28)29)2-11(34)6-13/h1-7H,33-34H2
InChIKeySNKBVCQEYWSEEK-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline (CID 18692024) is 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline is Nc1cc(Oc2c(F)cc(C(F)(F)F)c(Oc3cc(N)cc(C(F)(F)F)c3)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline?
The InChIKey is SNKBVCQEYWSEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F11N2O2/c22-15-7-14(21(30,31)32)17(35-12-3-8(19(24,25)26)1-10(33)5-12)16(23)18(15)36-13-4-9(20(27,28)29)2-11(34)6-13/h1-7H,33-34H2.
What are the key properties of 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline?
3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(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-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 18692024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).