2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine

C22H20F3NOS — CID 71719342

IUPAC2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20F3NOS/c23-22(24,25)27-20-13-11-19(12-14-20)21(28-16-15-26,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15-16,26H2
InChIKeyUHWPNGCEJSTDRS-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.57
Rot. Bonds7

About 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine

2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine (PubChem CID 71719342) has the molecular formula C22H20F3NOS and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine
PubChem CID71719342
Molecular FormulaC22H20F3NOS
Molecular Weight403.47 g/mol
Exact Mass403.12
IUPAC Name2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20F3NOS/c23-22(24,25)27-20-13-11-19(12-14-20)21(28-16-15-26,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15-16,26H2
InChIKeyUHWPNGCEJSTDRS-UHFFFAOYSA-N
XLogP5.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine?
The IUPAC name of 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine (CID 71719342) is 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine.
What is the SMILES notation for 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine?
The canonical SMILES for 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine is NCCSC(c1ccccc1)(c1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine?
The InChIKey is UHWPNGCEJSTDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NOS/c23-22(24,25)27-20-13-11-19(12-14-20)21(28-16-15-26,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15-16,26H2.
What are the key properties of 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine?
2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine has a molecular weight of 403.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diphenyl-[4-(trifluoromethoxy)phenyl]methyl]sulfanylethanamine is sourced from PubChem (CID 71719342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).