1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine

C13H19F2NS — CID 65135295

IUPAC1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCNC(CSCC(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2NS/c1-9(2)7-17-8-13(16-3)10-4-11(14)6-12(15)5-10/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyDJBBDGKJWGINLU-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.61
Rot. Bonds6

About 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine

1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 65135295) has the molecular formula C13H19F2NS and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID65135295
Molecular FormulaC13H19F2NS
Molecular Weight259.36 g/mol
Exact Mass259.12
IUPAC Name1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCNC(CSCC(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2NS/c1-9(2)7-17-8-13(16-3)10-4-11(14)6-12(15)5-10/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyDJBBDGKJWGINLU-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluorophenyl)-3-ethyl-N-methylpentan-1-amine
CID 82922686
N-methyl-2-(2-methylpropylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 64610898
N-ethyl-1-(5-fluoro-3-pyridinyl)-2-(2-methylpropylsulfanyl)ethanamine
CID 65135758
1-(3,5-difluorophenyl)-N-methyl-3-propoxypropan-1-amine
CID 105141977
1-(3,5-difluorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 79086657
methyl 3-(3,5-difluorophenyl)-3-(methylamino)propanoate
CID 106534445
N,5-dimethyl-1-(2,4,6-trifluorophenyl)hexan-1-amine
CID 105028817
2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine
CID 65136489
2-(3-bromophenyl)sulfanyl-1-(3-fluoro-5-methylphenyl)-N-methylethanamine
CID 79703608
1-(3-fluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072488
2-butan-2-ylsulfanyl-1-(3,5-difluorophenyl)-N-ethylethanamine
CID 65136205
2-(2,6-dichlorophenyl)-1-(3,5-difluorophenyl)-N-methylethanamine
CID 63417365

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine (CID 65135295) is 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine is CNC(CSCC(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is DJBBDGKJWGINLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-9(2)7-17-8-13(16-3)10-4-11(14)6-12(15)5-10/h4-6,9,13,16H,7-8H2,1-3H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine?
1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 259.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 65135295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).