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

C21H22FNOS — CID 118734883

IUPAC2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C(c2cccs2)c2ccccc2F)cc1
InChIInChI=1S/C21H22FNOS/c1-23(2)13-14-24-17-11-9-16(10-12-17)21(20-8-5-15-25-20)18-6-3-4-7-19(18)22/h3-12,15,21H,13-14H2,1-2H3
InChIKeyULVUIVOSVRTRBK-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.01
Rot. Bonds7

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

2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 118734883) has the molecular formula C21H22FNOS and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine
PubChem CID118734883
Molecular FormulaC21H22FNOS
Molecular Weight355.48 g/mol
Exact Mass355.14
IUPAC Name2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C(c2cccs2)c2ccccc2F)cc1
InChIInChI=1S/C21H22FNOS/c1-23(2)13-14-24-17-11-9-16(10-12-17)21(20-8-5-15-25-20)18-6-3-4-7-19(18)22/h3-12,15,21H,13-14H2,1-2H3
InChIKeyULVUIVOSVRTRBK-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine (CID 118734883) is 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(C(c2cccs2)c2ccccc2F)cc1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is ULVUIVOSVRTRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNOS/c1-23(2)13-14-24-17-11-9-16(10-12-17)21(20-8-5-15-25-20)18-6-3-4-7-19(18)22/h3-12,15,21H,13-14H2,1-2H3.
What are the key properties of 2-[4-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(2-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-[(2-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118734883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).