(3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol

C12H20FNO2 — CID 143418356

IUPAC(3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol
SMILESC=C/C=C(\C=C/CCO)C(OC)C(N)CF
InChIInChI=1S/C12H20FNO2/c1-3-6-10(7-4-5-8-15)12(16-2)11(14)9-13/h3-4,6-7,11-12,15H,1,5,8-9,14H2,2H3/b7-4-,10-6+
InChIKeyPUILRKODSPPLPH-HLWKLQMVSA-N
MW229.29 g/mol
LogP1.35
Rot. Bonds8

About (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol

(3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol (PubChem CID 143418356) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol.

Molecular Properties

Compound Name(3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol
PubChem CID143418356
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name(3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol
SMILESC=C/C=C(\C=C/CCO)C(OC)C(N)CF
InChIInChI=1S/C12H20FNO2/c1-3-6-10(7-4-5-8-15)12(16-2)11(14)9-13/h3-4,6-7,11-12,15H,1,5,8-9,14H2,2H3/b7-4-,10-6+
InChIKeyPUILRKODSPPLPH-HLWKLQMVSA-N
XLogP1.35
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol with MolForge

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Related Compounds

(E)-1-fluoro-3-methoxy-4-methylhept-4-en-2-amine
CID 129313080
2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol
CID 129313086
(Z,4E)-4-ethylidene-1-fluoro-3-methoxynon-5-en-2-amine
CID 129313612
(Z,5E)-5-ethylidene-8-fluoro-6-methoxyoct-3-ene-1,7-diamine
CID 129313631
1-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-1-methoxypropan-2-amine
CID 145467293
(Z,4E)-1-fluoro-3-methoxy-7-methyl-4-prop-2-enylidenenon-5-en-2-amine
CID 143418433
(1R,2S)-2-amino-3-fluoro-1-(3-methylbenzene-4-id-1-yl)propan-1-ol;yttrium
CID 59753088
3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol
CID 89038629
(1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol
CID 90060132
2-Amino-4-prop-1-enylhept-4-en-3-ol
CID 90891802
(Z,2R,4E)-2-amino-4-ethylideneoct-5-en-3-ol
CID 129089606
(E,2S,3S)-2-amino-4-ethenylhex-4-en-3-ol;ethene
CID 142354278

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol?
The IUPAC name of (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol (CID 143418356) is (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol.
What is the SMILES notation for (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol?
The canonical SMILES for (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol is C=C/C=C(\C=C/CCO)C(OC)C(N)CF.
What is the InChIKey of (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol?
The InChIKey is PUILRKODSPPLPH-HLWKLQMVSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-3-6-10(7-4-5-8-15)12(16-2)11(14)9-13/h3-4,6-7,11-12,15H,1,5,8-9,14H2,2H3/b7-4-,10-6+.
What are the key properties of (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol?
(3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol has a molecular weight of 229.29 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(2-amino-3-fluoro-1-methoxypropyl)octa-3,5,7-trien-1-ol is sourced from PubChem (CID 143418356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).