(5S)-5-fluoro-2,5-dimethylazocane

C9H18FN — CID 135198415

IUPAC(5S)-5-fluoro-2,5-dimethylazocane
SMILESCC1CC[C@@](C)(F)CCCN1
InChIInChI=1S/C9H18FN/c1-8-4-6-9(2,10)5-3-7-11-8/h8,11H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyOUWWCUSLJAHDQI-GKAPJAKFSA-N
MW159.25 g/mol
LogP2.27
Rot. Bonds

About (5S)-5-fluoro-2,5-dimethylazocane

(5S)-5-fluoro-2,5-dimethylazocane (PubChem CID 135198415) has the molecular formula C9H18FN and a molecular weight of 159.25 g/mol. Its IUPAC name is (5S)-5-fluoro-2,5-dimethylazocane.

Molecular Properties

Compound Name(5S)-5-fluoro-2,5-dimethylazocane
PubChem CID135198415
Molecular FormulaC9H18FN
Molecular Weight159.25 g/mol
Exact Mass159.14
IUPAC Name(5S)-5-fluoro-2,5-dimethylazocane
SMILESCC1CC[C@@](C)(F)CCCN1
InChIInChI=1S/C9H18FN/c1-8-4-6-9(2,10)5-3-7-11-8/h8,11H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyOUWWCUSLJAHDQI-GKAPJAKFSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-2,5-dimethylazocane?
The IUPAC name of (5S)-5-fluoro-2,5-dimethylazocane (CID 135198415) is (5S)-5-fluoro-2,5-dimethylazocane.
What is the SMILES notation for (5S)-5-fluoro-2,5-dimethylazocane?
The canonical SMILES for (5S)-5-fluoro-2,5-dimethylazocane is CC1CC[C@@](C)(F)CCCN1.
What is the InChIKey of (5S)-5-fluoro-2,5-dimethylazocane?
The InChIKey is OUWWCUSLJAHDQI-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H18FN/c1-8-4-6-9(2,10)5-3-7-11-8/h8,11H,3-7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of (5S)-5-fluoro-2,5-dimethylazocane?
(5S)-5-fluoro-2,5-dimethylazocane has a molecular weight of 159.25 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-2,5-dimethylazocane is sourced from PubChem (CID 135198415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).