N,N-diphenylaniline;trifluoromethanesulfonic acid

C19H16F3NO3S — CID 86094513

IUPACN,N-diphenylaniline;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)
InChIKeyQYBVLIGQHWUPOF-UHFFFAOYSA-N
MW395.40 g/mol
LogP5.55
Rot. Bonds3

About N,N-diphenylaniline;trifluoromethanesulfonic acid

N,N-diphenylaniline;trifluoromethanesulfonic acid (PubChem CID 86094513) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is N,N-diphenylaniline;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN,N-diphenylaniline;trifluoromethanesulfonic acid
PubChem CID86094513
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC NameN,N-diphenylaniline;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)
InChIKeyQYBVLIGQHWUPOF-UHFFFAOYSA-N
XLogP5.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
benzene;trifluoromethanesulfonic acid
CID 87157881
CID 11441475
CID 11441475
benzene;copper;trifluoromethanesulfonic acid
CID 87130846
benzene;trifluoromethanesulfonic acid;pentahydrofluoride
CID 174901351
4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922646
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
CID 175219676
CID 175219676
N,N-diphenylaniline;silane
CID 131739129
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
4-[difluoro-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline
CID 126517232

Frequently Asked Questions

What is the IUPAC name of N,N-diphenylaniline;trifluoromethanesulfonic acid?
The IUPAC name of N,N-diphenylaniline;trifluoromethanesulfonic acid (CID 86094513) is N,N-diphenylaniline;trifluoromethanesulfonic acid.
What is the SMILES notation for N,N-diphenylaniline;trifluoromethanesulfonic acid?
The canonical SMILES for N,N-diphenylaniline;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diphenylaniline;trifluoromethanesulfonic acid?
The InChIKey is QYBVLIGQHWUPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7).
What are the key properties of N,N-diphenylaniline;trifluoromethanesulfonic acid?
N,N-diphenylaniline;trifluoromethanesulfonic acid has a molecular weight of 395.40 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenylaniline;trifluoromethanesulfonic acid is sourced from PubChem (CID 86094513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).