4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline

C17H10F12N2 — CID 18388526

IUPAC4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(C(c2ccc(N)c(C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F12N2/c18-14(19,20)9-5-7(1-3-11(9)30)13(16(24,25)26,17(27,28)29)8-2-4-12(31)10(6-8)15(21,22)23/h1-6H,30-31H2
InChIKeyZPSPCHXHMKVRQK-UHFFFAOYSA-N
MW470.26 g/mol
LogP6.30
Rot. Bonds2

About 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline

4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline (PubChem CID 18388526) has the molecular formula C17H10F12N2 and a molecular weight of 470.26 g/mol. Its IUPAC name is 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline
PubChem CID18388526
Molecular FormulaC17H10F12N2
Molecular Weight470.26 g/mol
Exact Mass470.07
IUPAC Name4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(C(c2ccc(N)c(C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F12N2/c18-14(19,20)9-5-7(1-3-11(9)30)13(16(24,25)26,17(27,28)29)8-2-4-12(31)10(6-8)15(21,22)23/h1-6H,30-31H2
InChIKeyZPSPCHXHMKVRQK-UHFFFAOYSA-N
XLogP6.30
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline (CID 18388526) is 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline is Nc1ccc(C(c2ccc(N)c(C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline?
The InChIKey is ZPSPCHXHMKVRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F12N2/c18-14(19,20)9-5-7(1-3-11(9)30)13(16(24,25)26,17(27,28)29)8-2-4-12(31)10(6-8)15(21,22)23/h1-6H,30-31H2.
What are the key properties of 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline?
4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline has a molecular weight of 470.26 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 18388526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).