2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine

C15H22ClFN2S — CID 106445174

IUPAC2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
SMILESCCNC(Cc1ccc(F)c(Cl)c1)C1CSCCN1C
InChIInChI=1S/C15H22ClFN2S/c1-3-18-14(15-10-20-7-6-19(15)2)9-11-4-5-13(17)12(16)8-11/h4-5,8,14-15,18H,3,6-7,9-10H2,1-2H3
InChIKeyLAKKDENTBZDVLS-UHFFFAOYSA-N
MW316.87 g/mol
LogP3.05
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine (PubChem CID 106445174) has the molecular formula C15H22ClFN2S and a molecular weight of 316.87 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
PubChem CID106445174
Molecular FormulaC15H22ClFN2S
Molecular Weight316.87 g/mol
Exact Mass316.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
SMILESCCNC(Cc1ccc(F)c(Cl)c1)C1CSCCN1C
InChIInChI=1S/C15H22ClFN2S/c1-3-18-14(15-10-20-7-6-19(15)2)9-11-4-5-13(17)12(16)8-11/h4-5,8,14-15,18H,3,6-7,9-10H2,1-2H3
InChIKeyLAKKDENTBZDVLS-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106445261
2-(3,4-dimethylphenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106445245
2-(3,4-difluorophenyl)-N-methyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106444825
2-(5-chloro-2-fluorophenyl)-N-methyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106444713
N-[(2,5-dichlorophenyl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444998
2-(3-chloro-4-fluorophenyl)-1-cyclohexyl-N-ethylethanamine
CID 103039852
N-[2-(3-methylphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445416
N-[2-(2,4-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445370
N-[2-(2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445518
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
CID 107884975
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-ethylcyclohexyl)ethanamine
CID 103040129
2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106444833

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine (CID 106445174) is 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine is CCNC(Cc1ccc(F)c(Cl)c1)C1CSCCN1C.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine?
The InChIKey is LAKKDENTBZDVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2S/c1-3-18-14(15-10-20-7-6-19(15)2)9-11-4-5-13(17)12(16)8-11/h4-5,8,14-15,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine has a molecular weight of 316.87 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine is sourced from PubChem (CID 106445174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).