7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine

C8H19FN2S — CID 129095952

IUPAC7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine
SMILESCC(N)C(F)CCCCSCN
InChIInChI=1S/C8H19FN2S/c1-7(11)8(9)4-2-3-5-12-6-10/h7-8H,2-6,10-11H2,1H3
InChIKeyRYEGGPAMLKNLOF-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.49
Rot. Bonds7

About 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine

7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine (PubChem CID 129095952) has the molecular formula C8H19FN2S and a molecular weight of 194.32 g/mol. Its IUPAC name is 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine.

Molecular Properties

Compound Name7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine
PubChem CID129095952
Molecular FormulaC8H19FN2S
Molecular Weight194.32 g/mol
Exact Mass194.13
IUPAC Name7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine
SMILESCC(N)C(F)CCCCSCN
InChIInChI=1S/C8H19FN2S/c1-7(11)8(9)4-2-3-5-12-6-10/h7-8H,2-6,10-11H2,1H3
InChIKeyRYEGGPAMLKNLOF-UHFFFAOYSA-N
XLogP1.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine?
The IUPAC name of 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine (CID 129095952) is 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine.
What is the SMILES notation for 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine?
The canonical SMILES for 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine is CC(N)C(F)CCCCSCN.
What is the InChIKey of 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine?
The InChIKey is RYEGGPAMLKNLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19FN2S/c1-7(11)8(9)4-2-3-5-12-6-10/h7-8H,2-6,10-11H2,1H3.
What are the key properties of 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine?
7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine has a molecular weight of 194.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethylsulfanyl)-3-fluoroheptan-2-amine is sourced from PubChem (CID 129095952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).