3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline

C17H10F12N2 — CID 54502492

IUPAC3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(c2cccc(N)c2C(F)(F)F)C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H10F12N2/c18-13(16(25,26)17(27,28)29,7-3-1-5-9(30)11(7)14(19,20)21)8-4-2-6-10(31)12(8)15(22,23)24/h1-6H,30-31H2
InChIKeyYDKQNIABTWYMNN-UHFFFAOYSA-N
MW470.26 g/mol
LogP6.30
Rot. Bonds3

About 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline

3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline (PubChem CID 54502492) has the molecular formula C17H10F12N2 and a molecular weight of 470.26 g/mol. Its IUPAC name is 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline
PubChem CID54502492
Molecular FormulaC17H10F12N2
Molecular Weight470.26 g/mol
Exact Mass470.07
IUPAC Name3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(c2cccc(N)c2C(F)(F)F)C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H10F12N2/c18-13(16(25,26)17(27,28)29,7-3-1-5-9(30)11(7)14(19,20)21)8-4-2-6-10(31)12(8)15(22,23)24/h1-6H,30-31H2
InChIKeyYDKQNIABTWYMNN-UHFFFAOYSA-N
XLogP6.30
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.26
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline (CID 54502492) is 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline is Nc1cccc(C(F)(c2cccc(N)c2C(F)(F)F)C(F)(F)C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline?
The InChIKey is YDKQNIABTWYMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F12N2/c18-13(16(25,26)17(27,28)29,7-3-1-5-9(30)11(7)14(19,20)21)8-4-2-6-10(31)12(8)15(22,23)24/h1-6H,30-31H2.
What are the key properties of 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline?
3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline has a molecular weight of 470.26 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 54502492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).