3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline

C27H20F6N2O2 — CID 87834160

IUPAC3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline
SMILESNc1cccc(C(c2cccc(N)c2Oc2ccccc2)(C(F)(F)F)C(F)(F)F)c1Oc1ccccc1
InChIInChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,19-13-7-15-21(34)23(19)36-17-9-3-1-4-10-17)20-14-8-16-22(35)24(20)37-18-11-5-2-6-12-18/h1-16H,34-35H2
InChIKeyDIRYWKMUDQKIKC-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.85
Rot. Bonds6

About 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline

3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline (PubChem CID 87834160) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline.

Molecular Properties

Compound Name3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline
PubChem CID87834160
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Name3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline
SMILESNc1cccc(C(c2cccc(N)c2Oc2ccccc2)(C(F)(F)F)C(F)(F)F)c1Oc1ccccc1
InChIInChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,19-13-7-15-21(34)23(19)36-17-9-3-1-4-10-17)20-14-8-16-22(35)24(20)37-18-11-5-2-6-12-18/h1-16H,34-35H2
InChIKeyDIRYWKMUDQKIKC-UHFFFAOYSA-N
XLogP7.85
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline?
The IUPAC name of 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline (CID 87834160) is 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline.
What is the SMILES notation for 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline?
The canonical SMILES for 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline is Nc1cccc(C(c2cccc(N)c2Oc2ccccc2)(C(F)(F)F)C(F)(F)F)c1Oc1ccccc1.
What is the InChIKey of 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline?
The InChIKey is DIRYWKMUDQKIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,19-13-7-15-21(34)23(19)36-17-9-3-1-4-10-17)20-14-8-16-22(35)24(20)37-18-11-5-2-6-12-18/h1-16H,34-35H2.
What are the key properties of 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline?
3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline has a molecular weight of 518.46 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-2-phenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenoxyaniline is sourced from PubChem (CID 87834160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).