1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride

C13H20ClF2NS — CID 154577219

IUPAC1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride
SMILESCCNC(CSCC)Cc1ccc(F)cc1F.Cl
InChIInChI=1S/C13H19F2NS.ClH/c1-3-16-12(9-17-4-2)7-10-5-6-11(14)8-13(10)15;/h5-6,8,12,16H,3-4,7,9H2,1-2H3;1H
InChIKeyPBDYIQJBQGSENU-UHFFFAOYSA-N
MW295.83 g/mol
LogP3.66
Rot. Bonds7

About 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride

1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride (PubChem CID 154577219) has the molecular formula C13H20ClF2NS and a molecular weight of 295.83 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride
PubChem CID154577219
Molecular FormulaC13H20ClF2NS
Molecular Weight295.83 g/mol
Exact Mass295.10
IUPAC Name1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride
SMILESCCNC(CSCC)Cc1ccc(F)cc1F.Cl
InChIInChI=1S/C13H19F2NS.ClH/c1-3-16-12(9-17-4-2)7-10-5-6-11(14)8-13(10)15;/h5-6,8,12,16H,3-4,7,9H2,1-2H3;1H
InChIKeyPBDYIQJBQGSENU-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride?
The IUPAC name of 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride (CID 154577219) is 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride is CCNC(CSCC)Cc1ccc(F)cc1F.Cl.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride?
The InChIKey is PBDYIQJBQGSENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS.ClH/c1-3-16-12(9-17-4-2)7-10-5-6-11(14)8-13(10)15;/h5-6,8,12,16H,3-4,7,9H2,1-2H3;1H.
What are the key properties of 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride?
1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride has a molecular weight of 295.83 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine;hydrochloride is sourced from PubChem (CID 154577219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).