N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid

C18H18F3NO4S — CID 162321319

IUPACN,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid
SMILESCN(C)Cc1ccccc1Sc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C16H16F3NS.C2H2O4/c1-20(2)11-12-7-3-5-9-14(12)21-15-10-6-4-8-13(15)16(17,18)19;3-1(4)2(5)6/h3-10H,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOUNMIROJDWDSLD-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.07
Rot. Bonds4

About N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid

N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid (PubChem CID 162321319) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid
PubChem CID162321319
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC NameN,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid
SMILESCN(C)Cc1ccccc1Sc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C16H16F3NS.C2H2O4/c1-20(2)11-12-7-3-5-9-14(12)21-15-10-6-4-8-13(15)16(17,18)19;3-1(4)2(5)6/h3-10H,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOUNMIROJDWDSLD-UHFFFAOYSA-N
XLogP4.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid?
The IUPAC name of N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid (CID 162321319) is N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid?
The canonical SMILES for N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid is CN(C)Cc1ccccc1Sc1ccccc1C(F)(F)F.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid?
The InChIKey is OUNMIROJDWDSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS.C2H2O4/c1-20(2)11-12-7-3-5-9-14(12)21-15-10-6-4-8-13(15)16(17,18)19;3-1(4)2(5)6/h3-10H,11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid?
N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid has a molecular weight of 401.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid is sourced from PubChem (CID 162321319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).