(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid

C17H21F3N2O3S — CID 154727552

IUPAC(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid
SMILESCN(C)[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H20N2.CHF3O3S/c1-18(2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;2-1(3,4)8(5,6)7/h3-12,15-16H,17H2,1-2H3;(H,5,6,7)/t15-,16-;/m0./s1
InChIKeyBKFOLLPMYNVVPK-MOGJOVFKSA-N
MW390.43 g/mol
LogP3.38
Rot. Bonds4

About (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid

(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid (PubChem CID 154727552) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid
PubChem CID154727552
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Name(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid
SMILESCN(C)[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H20N2.CHF3O3S/c1-18(2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;2-1(3,4)8(5,6)7/h3-12,15-16H,17H2,1-2H3;(H,5,6,7)/t15-,16-;/m0./s1
InChIKeyBKFOLLPMYNVVPK-MOGJOVFKSA-N
XLogP3.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-methyl-1,2-diphenyl-N'-propan-2-ylethane-1,2-diamine
CID 43211370
N',N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 171035691
1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid
CID 54168941
N,N-diphenylaniline;trifluoromethanesulfonic acid
CID 86094513
benzene;trifluoromethanesulfonic acid
CID 87157881
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide;benzene;ruthenium
CID 87738359
N'-methyl-N'-(2-methylpropyl)-1,2-diphenylethane-1,2-diamine
CID 43272040
phenylmethanediamine;sulfuric acid
CID 173298028
N'-[2-(dimethylamino)-1,2-diphenylethyl]-N,N,N'-trimethyl-1,2-diphenylethane-1,2-diamine
CID 67414377
CID 11441475
CID 11441475
N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid
CID 58900512
(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 134926323

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid?
The IUPAC name of (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid (CID 154727552) is (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid.
What is the SMILES notation for (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid?
The canonical SMILES for (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid is CN(C)[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid?
The InChIKey is BKFOLLPMYNVVPK-MOGJOVFKSA-N. The full InChI is InChI=1S/C16H20N2.CHF3O3S/c1-18(2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;2-1(3,4)8(5,6)7/h3-12,15-16H,17H2,1-2H3;(H,5,6,7)/t15-,16-;/m0./s1.
What are the key properties of (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid?
(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid has a molecular weight of 390.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 154727552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).