2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine

C21H20FNS — CID 57326384

IUPAC2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H20FNS/c22-20-13-7-12-19(16-20)21(24-15-14-23,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16H,14-15,23H2
InChIKeyCNCPMYTWEVRWCC-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.81
Rot. Bonds6

About 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine

2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine (PubChem CID 57326384) has the molecular formula C21H20FNS and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine
PubChem CID57326384
Molecular FormulaC21H20FNS
Molecular Weight337.46 g/mol
Exact Mass337.13
IUPAC Name2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H20FNS/c22-20-13-7-12-19(16-20)21(24-15-14-23,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16H,14-15,23H2
InChIKeyCNCPMYTWEVRWCC-UHFFFAOYSA-N
XLogP4.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine?
The IUPAC name of 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine (CID 57326384) is 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine.
What is the SMILES notation for 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine?
The canonical SMILES for 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine is NCCSC(c1ccccc1)(c1ccccc1)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine?
The InChIKey is CNCPMYTWEVRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNS/c22-20-13-7-12-19(16-20)21(24-15-14-23,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16H,14-15,23H2.
What are the key properties of 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine?
2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine has a molecular weight of 337.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)-diphenylmethyl]sulfanylethanamine is sourced from PubChem (CID 57326384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).