2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine

C14H15F2N3S2 — CID 19699449

IUPAC2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine
SMILESNCCSSc1nccn1C1Cc2ccc(F)c(F)c2C1
InChIInChI=1S/C14H15F2N3S2/c15-12-2-1-9-7-10(8-11(9)13(12)16)19-5-4-18-14(19)21-20-6-3-17/h1-2,4-5,10H,3,6-8,17H2
InChIKeyWMZUMYNZLAGBIR-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.20
Rot. Bonds5

About 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine

2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine (PubChem CID 19699449) has the molecular formula C14H15F2N3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine
PubChem CID19699449
Molecular FormulaC14H15F2N3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine
SMILESNCCSSc1nccn1C1Cc2ccc(F)c(F)c2C1
InChIInChI=1S/C14H15F2N3S2/c15-12-2-1-9-7-10(8-11(9)13(12)16)19-5-4-18-14(19)21-20-6-3-17/h1-2,4-5,10H,3,6-8,17H2
InChIKeyWMZUMYNZLAGBIR-UHFFFAOYSA-N
XLogP3.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine?
The IUPAC name of 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine (CID 19699449) is 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine.
What is the SMILES notation for 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine?
The canonical SMILES for 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine is NCCSSc1nccn1C1Cc2ccc(F)c(F)c2C1.
What is the InChIKey of 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine?
The InChIKey is WMZUMYNZLAGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3S2/c15-12-2-1-9-7-10(8-11(9)13(12)16)19-5-4-18-14(19)21-20-6-3-17/h1-2,4-5,10H,3,6-8,17H2.
What are the key properties of 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine?
2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine has a molecular weight of 327.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]disulfanyl]ethanamine is sourced from PubChem (CID 19699449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).