2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine

C21H22FNOS — CID 118734889

IUPAC2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1
InChIInChI=1S/C21H22FNOS/c1-23(2)12-13-24-19-10-8-16(9-11-19)21(20-7-4-14-25-20)17-5-3-6-18(22)15-17/h3-11,14-15,21H,12-13H2,1-2H3
InChIKeyHAMAMYKYBNIHCF-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.01
Rot. Bonds7

About 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 118734889) has the molecular formula C21H22FNOS and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine
PubChem CID118734889
Molecular FormulaC21H22FNOS
Molecular Weight355.48 g/mol
Exact Mass355.14
IUPAC Name2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1
InChIInChI=1S/C21H22FNOS/c1-23(2)12-13-24-19-10-8-16(9-11-19)21(20-7-4-14-25-20)17-5-3-6-18(22)15-17/h3-11,14-15,21H,12-13H2,1-2H3
InChIKeyHAMAMYKYBNIHCF-UHFFFAOYSA-N
XLogP5.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine (CID 118734889) is 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is HAMAMYKYBNIHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNOS/c1-23(2)12-13-24-19-10-8-16(9-11-19)21(20-7-4-14-25-20)17-5-3-6-18(22)15-17/h3-11,14-15,21H,12-13H2,1-2H3.
What are the key properties of 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 355.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118734889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).