2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine

C22H22FNOS — CID 71719940

IUPAC2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C22H22FNOS/c1-25-19-12-13-20(21(23)16-19)22(26-15-14-24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16H,14-15,24H2,1H3
InChIKeyRZCHHVDFTCOSDU-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.82
Rot. Bonds7

About 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine

2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine (PubChem CID 71719940) has the molecular formula C22H22FNOS and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
PubChem CID71719940
Molecular FormulaC22H22FNOS
Molecular Weight367.49 g/mol
Exact Mass367.14
IUPAC Name2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C22H22FNOS/c1-25-19-12-13-20(21(23)16-19)22(26-15-14-24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16H,14-15,24H2,1H3
InChIKeyRZCHHVDFTCOSDU-UHFFFAOYSA-N
XLogP4.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.82
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-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The IUPAC name of 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine (CID 71719940) is 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine.
What is the SMILES notation for 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The canonical SMILES for 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine is COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)c(F)c1.
What is the InChIKey of 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The InChIKey is RZCHHVDFTCOSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNOS/c1-25-19-12-13-20(21(23)16-19)22(26-15-14-24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16H,14-15,24H2,1H3.
What are the key properties of 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine has a molecular weight of 367.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine is sourced from PubChem (CID 71719940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).