2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine

C12H18FNO2S2 — CID 171534578

IUPAC2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SSCCF)c(OC)cc1CCN
InChIInChI=1S/C12H18FNO2S2/c1-15-10-8-12(18-17-6-4-13)11(16-2)7-9(10)3-5-14/h7-8H,3-6,14H2,1-2H3
InChIKeyKVHPWWKRJZTHEH-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.91
Rot. Bonds8

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

2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 171534578) has the molecular formula C12H18FNO2S2 and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID171534578
Molecular FormulaC12H18FNO2S2
Molecular Weight291.41 g/mol
Exact Mass291.08
IUPAC Name2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SSCCF)c(OC)cc1CCN
InChIInChI=1S/C12H18FNO2S2/c1-15-10-8-12(18-17-6-4-13)11(16-2)7-9(10)3-5-14/h7-8H,3-6,14H2,1-2H3
InChIKeyKVHPWWKRJZTHEH-UHFFFAOYSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.91
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-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534566
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-(4-chloro-5-fluoro-2-methoxyphenyl)ethanamine
CID 83881713

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine (CID 171534578) is 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine is COc1cc(SSCCF)c(OC)cc1CCN.
What is the InChIKey of 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is KVHPWWKRJZTHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S2/c1-15-10-8-12(18-17-6-4-13)11(16-2)7-9(10)3-5-14/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 291.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 171534578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).