1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine

C12H17F2NOS — CID 63855448

IUPAC1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(SCCCOC)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-15-8-9-6-10(13)12(11(14)7-9)17-5-3-4-16-2/h6-7,15H,3-5,8H2,1-2H3
InChIKeyDMXCYEWHDAKQBW-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.81
Rot. Bonds7

About 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 63855448) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID63855448
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(SCCCOC)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-15-8-9-6-10(13)12(11(14)7-9)17-5-3-4-16-2/h6-7,15H,3-5,8H2,1-2H3
InChIKeyDMXCYEWHDAKQBW-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'}

Analyze 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine (CID 63855448) is 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(SCCCOC)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is DMXCYEWHDAKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-15-8-9-6-10(13)12(11(14)7-9)17-5-3-4-16-2/h6-7,15H,3-5,8H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine 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 1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 63855448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).