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

C23H26FNOS — CID 118734890

IUPACN,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1
InChIInChI=1S/C23H26FNOS/c1-3-25(4-2)14-15-26-21-12-10-18(11-13-21)23(22-9-6-16-27-22)19-7-5-8-20(24)17-19/h5-13,16-17,23H,3-4,14-15H2,1-2H3
InChIKeyCTWCDHYWOQRXCZ-UHFFFAOYSA-N
MW383.53 g/mol
LogP5.79
Rot. Bonds9

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

N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine (PubChem CID 118734890) has the molecular formula C23H26FNOS and a molecular weight of 383.53 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine
PubChem CID118734890
Molecular FormulaC23H26FNOS
Molecular Weight383.53 g/mol
Exact Mass383.17
IUPAC NameN,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1
InChIInChI=1S/C23H26FNOS/c1-3-25(4-2)14-15-26-21-12-10-18(11-13-21)23(22-9-6-16-27-22)19-7-5-8-20(24)17-19/h5-13,16-17,23H,3-4,14-15H2,1-2H3
InChIKeyCTWCDHYWOQRXCZ-UHFFFAOYSA-N
XLogP5.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine (CID 118734890) is N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
The InChIKey is CTWCDHYWOQRXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNOS/c1-3-25(4-2)14-15-26-21-12-10-18(11-13-21)23(22-9-6-16-27-22)19-7-5-8-20(24)17-19/h5-13,16-17,23H,3-4,14-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine has a molecular weight of 383.53 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(3-fluorophenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine is sourced from PubChem (CID 118734890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).