N,N-diphenylaniline;2,2,2-trifluoroacetic acid

C20H16F3NO2 — CID 162535406

IUPACN,N-diphenylaniline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C2HF3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h1-15H;(H,6,7)
InChIKeyHGTYXLJYLUQEGG-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.79
Rot. Bonds3

About N,N-diphenylaniline;2,2,2-trifluoroacetic acid

N,N-diphenylaniline;2,2,2-trifluoroacetic acid (PubChem CID 162535406) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is N,N-diphenylaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diphenylaniline;2,2,2-trifluoroacetic acid
PubChem CID162535406
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC NameN,N-diphenylaniline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C2HF3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h1-15H;(H,6,7)
InChIKeyHGTYXLJYLUQEGG-UHFFFAOYSA-N
XLogP5.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenylaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diphenylaniline;2,2,2-trifluoroacetic acid (CID 162535406) is N,N-diphenylaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diphenylaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diphenylaniline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diphenylaniline;2,2,2-trifluoroacetic acid?
The InChIKey is HGTYXLJYLUQEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N.C2HF3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h1-15H;(H,6,7).
What are the key properties of N,N-diphenylaniline;2,2,2-trifluoroacetic acid?
N,N-diphenylaniline;2,2,2-trifluoroacetic acid has a molecular weight of 359.35 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenylaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162535406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).