2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline

C27H20F6N2O2 — CID 87317308

IUPAC2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline
SMILESNc1c(Oc2ccccc2)cccc1C(F)(c1cccc(Oc2ccccc2)c1N)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H20F6N2O2/c28-25(26(29,30)27(31,32)33,19-13-7-15-21(23(19)34)36-17-9-3-1-4-10-17)20-14-8-16-22(24(20)35)37-18-11-5-2-6-12-18/h1-16H,34-35H2
InChIKeyWTAGYKLYMTYGAY-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.85
Rot. Bonds7

About 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline

2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline (PubChem CID 87317308) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline.

Molecular Properties

Compound Name2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline
PubChem CID87317308
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Name2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline
SMILESNc1c(Oc2ccccc2)cccc1C(F)(c1cccc(Oc2ccccc2)c1N)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H20F6N2O2/c28-25(26(29,30)27(31,32)33,19-13-7-15-21(23(19)34)36-17-9-3-1-4-10-17)20-14-8-16-22(24(20)35)37-18-11-5-2-6-12-18/h1-16H,34-35H2
InChIKeyWTAGYKLYMTYGAY-UHFFFAOYSA-N
XLogP7.85
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline?
The IUPAC name of 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline (CID 87317308) is 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline.
What is the SMILES notation for 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline?
The canonical SMILES for 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline is Nc1c(Oc2ccccc2)cccc1C(F)(c1cccc(Oc2ccccc2)c1N)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline?
The InChIKey is WTAGYKLYMTYGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c28-25(26(29,30)27(31,32)33,19-13-7-15-21(23(19)34)36-17-9-3-1-4-10-17)20-14-8-16-22(24(20)35)37-18-11-5-2-6-12-18/h1-16H,34-35H2.
What are the key properties of 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline?
2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline has a molecular weight of 518.46 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-3-phenoxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]-6-phenoxyaniline is sourced from PubChem (CID 87317308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).