3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol

C13H27FN2O2 — CID 91464035

IUPAC3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol
SMILESCCC(C(O)C(C)C(C)=CCN)C(N)C(C)(O)F
InChIInChI=1S/C13H27FN2O2/c1-5-10(12(16)13(4,14)18)11(17)9(3)8(2)6-7-15/h6,9-12,17-18H,5,7,15-16H2,1-4H3
InChIKeyRVXVDFLXNZELJV-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.92
Rot. Bonds7

About 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol

3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol (PubChem CID 91464035) has the molecular formula C13H27FN2O2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol.

Molecular Properties

Compound Name3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol
PubChem CID91464035
Molecular FormulaC13H27FN2O2
Molecular Weight262.37 g/mol
Exact Mass262.21
IUPAC Name3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol
SMILESCCC(C(O)C(C)C(C)=CCN)C(N)C(C)(O)F
InChIInChI=1S/C13H27FN2O2/c1-5-10(12(16)13(4,14)18)11(17)9(3)8(2)6-7-15/h6,9-12,17-18H,5,7,15-16H2,1-4H3
InChIKeyRVXVDFLXNZELJV-UHFFFAOYSA-N
XLogP0.92
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol with MolForge

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Related Compounds

Aplidiasphingosine
CID 42608352
(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
CID 91309229
(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol
CID 89393262
(4E,6E)-3-amino-1-ethoxy-6-(fluoromethyl)-4-[(2S)-2-methylcyclopropyl]nona-4,6-dien-2-ol
CID 173907708
8,16-Octadecadiene-1,3,14-triol, 2-amino-5,9,13,17-tetramethyl-, (2S,3S,5S,8E,13R,14S)-
CID 6440417
2-Amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
CID 71439868
1-(4-Amino-3-methylcyclohex-2-en-1-yl)butan-1-ol
CID 89153953
[4-(2-Aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium
CID 163463714
(2S,3R,4S)-2-amino-1-[(1R)-cyclohex-3-en-1-yl]-6-methylheptane-3,4-diol
CID 445696
(2S,8E)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
CID 10090504
(8E)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
CID 13858904
CID 13858905
CID 13858905

Frequently Asked Questions

What is the IUPAC name of 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol?
The IUPAC name of 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol (CID 91464035) is 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol.
What is the SMILES notation for 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol?
The canonical SMILES for 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol is CCC(C(O)C(C)C(C)=CCN)C(N)C(C)(O)F.
What is the InChIKey of 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol?
The InChIKey is RVXVDFLXNZELJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FN2O2/c1-5-10(12(16)13(4,14)18)11(17)9(3)8(2)6-7-15/h6,9-12,17-18H,5,7,15-16H2,1-4H3.
What are the key properties of 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol?
3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol has a molecular weight of 262.37 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol is sourced from PubChem (CID 91464035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).