2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine

C12H17F2NOS — CID 55092190

IUPAC2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)Sc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NOS/c1-9(8-15-5-6-16-2)17-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyMMPXYHOLUMZTHO-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.68
Rot. Bonds7

About 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine

2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine (PubChem CID 55092190) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
PubChem CID55092190
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)Sc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NOS/c1-9(8-15-5-6-16-2)17-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyMMPXYHOLUMZTHO-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine (CID 55092190) is 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine is COCCNCC(C)Sc1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is MMPXYHOLUMZTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-9(8-15-5-6-16-2)17-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 261.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 55092190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).