N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine

C12H17F2NOS — CID 55092391

IUPACN-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine
SMILESCCOCCNCCSc1ccc(F)cc1F
InChIInChI=1S/C12H17F2NOS/c1-2-16-7-5-15-6-8-17-12-4-3-10(13)9-11(12)14/h3-4,9,15H,2,5-8H2,1H3
InChIKeyWRNRJNMZFMAHQU-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.68
Rot. Bonds8

About N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine

N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine (PubChem CID 55092391) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine
PubChem CID55092391
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC NameN-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine
SMILESCCOCCNCCSc1ccc(F)cc1F
InChIInChI=1S/C12H17F2NOS/c1-2-16-7-5-15-6-8-17-12-4-3-10(13)9-11(12)14/h3-4,9,15H,2,5-8H2,1H3
InChIKeyWRNRJNMZFMAHQU-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.68
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-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
CID 62576568
N-[2-(2,4-difluorophenyl)sulfanylethyl]propan-1-amine
CID 61385821
1-(2,4-difluorophenyl)-2-(2-ethoxyethylamino)ethanol
CID 54937805
N-[2-(2,4-difluorophenoxy)ethyl]-4-ethoxybutan-1-amine
CID 62571632
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
2-(2,4-difluorophenyl)sulfanyl-N-(furan-2-ylmethyl)ethanamine
CID 55092341
N-[2-(2,5-difluorophenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 55092243
1-cyclopropyl-N-[2-(2,4-difluorophenyl)sulfanylethyl]ethanamine
CID 55092492
2-butoxy-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 55088257
5-(2,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615173
N-[2-(3,5-difluorophenoxy)ethyl]-2-ethoxyethanamine
CID 62784360

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine?
The IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine (CID 55092391) is N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine?
The canonical SMILES for N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine is CCOCCNCCSc1ccc(F)cc1F.
What is the InChIKey of N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine?
The InChIKey is WRNRJNMZFMAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-2-16-7-5-15-6-8-17-12-4-3-10(13)9-11(12)14/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine?
N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine has a molecular weight of 261.34 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine is sourced from PubChem (CID 55092391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).