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

C21H7F15N2O2 — CID 18692210

IUPAC3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline
SMILESNc1cc(F)c(F)c(Oc2c(F)cc(C(F)(F)F)c(Oc3c(F)c(F)cc(N)c3C(F)(F)F)c2F)c1C(F)(F)F
InChIInChI=1S/C21H7F15N2O2/c22-5-2-8(37)10(20(31,32)33)17(12(5)25)39-15-4(19(28,29)30)1-7(24)16(14(15)27)40-18-11(21(34,35)36)9(38)3-6(23)13(18)26/h1-3H,37-38H2
InChIKeyFDRIYDKABZRHPS-UHFFFAOYSA-N
MW604.27 g/mol
LogP8.33
Rot. Bonds4

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

3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline (PubChem CID 18692210) has the molecular formula C21H7F15N2O2 and a molecular weight of 604.27 g/mol. Its IUPAC name is 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline
PubChem CID18692210
Molecular FormulaC21H7F15N2O2
Molecular Weight604.27 g/mol
Exact Mass604.03
IUPAC Name3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline
SMILESNc1cc(F)c(F)c(Oc2c(F)cc(C(F)(F)F)c(Oc3c(F)c(F)cc(N)c3C(F)(F)F)c2F)c1C(F)(F)F
InChIInChI=1S/C21H7F15N2O2/c22-5-2-8(37)10(20(31,32)33)17(12(5)25)39-15-4(19(28,29)30)1-7(24)16(14(15)27)40-18-11(21(34,35)36)9(38)3-6(23)13(18)26/h1-3H,37-38H2
InChIKeyFDRIYDKABZRHPS-UHFFFAOYSA-N
XLogP8.33
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.27
LogP ≤ 58.33
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-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline (CID 18692210) is 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline is Nc1cc(F)c(F)c(Oc2c(F)cc(C(F)(F)F)c(Oc3c(F)c(F)cc(N)c3C(F)(F)F)c2F)c1C(F)(F)F.
What is the InChIKey of 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline?
The InChIKey is FDRIYDKABZRHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F15N2O2/c22-5-2-8(37)10(20(31,32)33)17(12(5)25)39-15-4(19(28,29)30)1-7(24)16(14(15)27)40-18-11(21(34,35)36)9(38)3-6(23)13(18)26/h1-3H,37-38H2.
What are the key properties of 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline?
3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline has a molecular weight of 604.27 g/mol, XLogP of 8.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 18692210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).