1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine

C15H23F2NS — CID 82922146

IUPAC1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NS/c1-3-7-18-13(11-19-8-4-2)9-12-5-6-14(16)15(17)10-12/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3
InChIKeyVHXNROWOCQBMDR-UHFFFAOYSA-N
MW287.42 g/mol
LogP4.02
Rot. Bonds9

About 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine

1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine (PubChem CID 82922146) has the molecular formula C15H23F2NS and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
PubChem CID82922146
Molecular FormulaC15H23F2NS
Molecular Weight287.42 g/mol
Exact Mass287.15
IUPAC Name1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NS/c1-3-7-18-13(11-19-8-4-2)9-12-5-6-14(16)15(17)10-12/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3
InChIKeyVHXNROWOCQBMDR-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65129164
1-(5-bromo-2-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128761
1-(3,4-difluorophenyl)-4-ethyl-N-propylhexan-2-amine
CID 105028359
1-(3-bromophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128704
1-(3,4-difluorophenyl)-3-ethoxy-N-propylpropan-2-amine
CID 82922348
1-(3,4-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 114875109
1-(3,4-difluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 105013377
4-(3,4-difluorophenyl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 82922479
1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 106267485
1-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-N-propylpropan-2-amine
CID 105176044
1-(3-fluoro-4-methoxyphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 65131905
1-(3,4-difluorophenyl)-2-methyl-N-propylpentan-3-amine
CID 82919675

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine (CID 82922146) is 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine is CCCNC(CSCCC)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The InChIKey is VHXNROWOCQBMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NS/c1-3-7-18-13(11-19-8-4-2)9-12-5-6-14(16)15(17)10-12/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine has a molecular weight of 287.42 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 82922146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).