2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine

C13H19F2NO2S2 — CID 171534566

IUPAC2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SSCCC(F)F)c(OC)cc1CCN
InChIInChI=1S/C13H19F2NO2S2/c1-17-10-8-12(20-19-6-4-13(14)15)11(18-2)7-9(10)3-5-16/h7-8,13H,3-6,16H2,1-2H3
InChIKeyUXXPUZOPBIWPMK-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.60
Rot. Bonds9

About 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine

2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 171534566) has the molecular formula C13H19F2NO2S2 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID171534566
Molecular FormulaC13H19F2NO2S2
Molecular Weight323.43 g/mol
Exact Mass323.08
IUPAC Name2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SSCCC(F)F)c(OC)cc1CCN
InChIInChI=1S/C13H19F2NO2S2/c1-17-10-8-12(20-19-6-4-13(14)15)11(18-2)7-9(10)3-5-16/h7-8,13H,3-6,16H2,1-2H3
InChIKeyUXXPUZOPBIWPMK-UHFFFAOYSA-N
XLogP3.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534515
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine (CID 171534566) is 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine is COc1cc(SSCCC(F)F)c(OC)cc1CCN.
What is the InChIKey of 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is UXXPUZOPBIWPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S2/c1-17-10-8-12(20-19-6-4-13(14)15)11(18-2)7-9(10)3-5-16/h7-8,13H,3-6,16H2,1-2H3.
What are the key properties of 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 323.43 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 171534566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).