1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine

C9H19FN2S — CID 143008071

IUPAC1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine
SMILESCNC(C)C1CCN(S)CC(F)C1
InChIInChI=1S/C9H19FN2S/c1-7(11-2)8-3-4-12(13)6-9(10)5-8/h7-9,11,13H,3-6H2,1-2H3
InChIKeyOXQRFDYNBKMSRH-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.49
Rot. Bonds2

About 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine

1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine (PubChem CID 143008071) has the molecular formula C9H19FN2S and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine
PubChem CID143008071
Molecular FormulaC9H19FN2S
Molecular Weight206.33 g/mol
Exact Mass206.13
IUPAC Name1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine
SMILESCNC(C)C1CCN(S)CC(F)C1
InChIInChI=1S/C9H19FN2S/c1-7(11-2)8-3-4-12(13)6-9(10)5-8/h7-9,11,13H,3-6H2,1-2H3
InChIKeyOXQRFDYNBKMSRH-UHFFFAOYSA-N
XLogP1.49
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine?
The IUPAC name of 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine (CID 143008071) is 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine.
What is the SMILES notation for 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine?
The canonical SMILES for 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine is CNC(C)C1CCN(S)CC(F)C1.
What is the InChIKey of 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine?
The InChIKey is OXQRFDYNBKMSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2S/c1-7(11-2)8-3-4-12(13)6-9(10)5-8/h7-9,11,13H,3-6H2,1-2H3.
What are the key properties of 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine?
1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine has a molecular weight of 206.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine is sourced from PubChem (CID 143008071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).