N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine

C12H17F2NOS — CID 63807299

IUPACN-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(SCCOC)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-3-15-8-9-6-10(13)12(11(14)7-9)17-5-4-16-2/h6-7,15H,3-5,8H2,1-2H3
InChIKeyJUJMECYTZYLXNZ-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.81
Rot. Bonds7

About N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63807299) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63807299
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC NameN-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(SCCOC)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-3-15-8-9-6-10(13)12(11(14)7-9)17-5-4-16-2/h6-7,15H,3-5,8H2,1-2H3
InChIKeyJUJMECYTZYLXNZ-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine
CID 107761796
[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine
CID 63808183
N-[(3,5-difluoro-4-methylsulfanylphenyl)methyl]ethanamine
CID 63812832
N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761884
1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855448
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol
CID 107772210
2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol
CID 55238305
1-(4-ethylsulfanyl-3,5-difluorophenyl)-N-methylmethanamine
CID 63805016

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine (CID 63807299) is N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cc(F)c(SCCOC)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is JUJMECYTZYLXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-3-15-8-9-6-10(13)12(11(14)7-9)17-5-4-16-2/h6-7,15H,3-5,8H2,1-2H3.
What are the key properties of N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 261.34 g/mol, XLogP of 2.81, 7 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-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63807299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).