(3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol

C13H20FNO — CID 170316252

IUPAC(3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol
SMILESCCC#C/C=C(F)\C=C\C(O)CNC(C)C
InChIInChI=1S/C13H20FNO/c1-4-5-6-7-12(14)8-9-13(16)10-15-11(2)3/h7-9,11,13,15-16H,4,10H2,1-3H3/b9-8+,12-7+
InChIKeyXZINJUGJPSKCIW-RUQWLHCNSA-N
MW225.31 g/mol
LogP2.17
Rot. Bonds5

About (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol

(3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol (PubChem CID 170316252) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol.

Molecular Properties

Compound Name(3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol
PubChem CID170316252
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name(3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol
SMILESCCC#C/C=C(F)\C=C\C(O)CNC(C)C
InChIInChI=1S/C13H20FNO/c1-4-5-6-7-12(14)8-9-13(16)10-15-11(2)3/h7-9,11,13,15-16H,4,10H2,1-3H3/b9-8+,12-7+
InChIKeyXZINJUGJPSKCIW-RUQWLHCNSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol?
The IUPAC name of (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol (CID 170316252) is (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol.
What is the SMILES notation for (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol?
The canonical SMILES for (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol is CCC#C/C=C(F)\C=C\C(O)CNC(C)C.
What is the InChIKey of (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol?
The InChIKey is XZINJUGJPSKCIW-RUQWLHCNSA-N. The full InChI is InChI=1S/C13H20FNO/c1-4-5-6-7-12(14)8-9-13(16)10-15-11(2)3/h7-9,11,13,15-16H,4,10H2,1-3H3/b9-8+,12-7+.
What are the key properties of (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol?
(3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol has a molecular weight of 225.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-fluoro-1-(propan-2-ylamino)deca-3,5-dien-7-yn-2-ol is sourced from PubChem (CID 170316252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).