N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine

C13H18F2N2S — CID 63051774

IUPACN-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCSCC2)c(F)c1
InChIInChI=1S/C13H18F2N2S/c1-2-16-9-10-7-11(14)13(12(15)8-10)17-3-5-18-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeyPEBKBXZLAJZEGT-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.63
Rot. Bonds4

About N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine

N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine (PubChem CID 63051774) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
PubChem CID63051774
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC NameN-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCSCC2)c(F)c1
InChIInChI=1S/C13H18F2N2S/c1-2-16-9-10-7-11(14)13(12(15)8-10)17-3-5-18-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeyPEBKBXZLAJZEGT-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 63075776
1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol
CID 103356930
N-[[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051412
N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114538745
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051748
N-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63077696
[1-[2,6-difluoro-4-(propylaminomethyl)phenyl]piperidin-4-yl]methanol
CID 63052099
N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 114062690
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 104690768
N-[(3,5-difluoro-4-methylsulfanylphenyl)methyl]ethanamine
CID 63812832

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine (CID 63051774) is N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine is CCNCc1cc(F)c(N2CCSCC2)c(F)c1.
What is the InChIKey of N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
The InChIKey is PEBKBXZLAJZEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-2-16-9-10-7-11(14)13(12(15)8-10)17-3-5-18-6-4-17/h7-8,16H,2-6,9H2,1H3.
What are the key properties of N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine has a molecular weight of 272.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 63051774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).