1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

C21H28FN3OS — CID 24948693

IUPAC1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(N2CCN(CCF)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C21H28FN3OS/c1-23-16-17-15-18(25-13-11-24(10-9-22)12-14-25)3-8-21(17)26-19-4-6-20(27-2)7-5-19/h3-8,15,23H,9-14,16H2,1-2H3
InChIKeyCBFYWHDVQMGTDV-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.01
Rot. Bonds8

About 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 24948693) has the molecular formula C21H28FN3OS and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
PubChem CID24948693
Molecular FormulaC21H28FN3OS
Molecular Weight389.54 g/mol
Exact Mass389.19
IUPAC Name1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(N2CCN(CCF)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C21H28FN3OS/c1-23-16-17-15-18(25-13-11-24(10-9-22)12-14-25)3-8-21(17)26-19-4-6-20(27-2)7-5-19/h3-8,15,23H,9-14,16H2,1-2H3
InChIKeyCBFYWHDVQMGTDV-UHFFFAOYSA-N
XLogP4.01
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (CID 24948693) is 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is CNCc1cc(N2CCN(CCF)CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is CBFYWHDVQMGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3OS/c1-23-16-17-15-18(25-13-11-24(10-9-22)12-14-25)3-8-21(17)26-19-4-6-20(27-2)7-5-19/h3-8,15,23H,9-14,16H2,1-2H3.
What are the key properties of 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 389.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 24948693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).