(4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine

C18H29FN2 — CID 167083150

IUPAC(4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine
SMILES[H]/N=C(C)\C(=C\C=C\C=C(C)C)\C=C(\F)C(CCC)C(C)N
InChIInChI=1S/C18H29FN2/c1-6-9-17(15(5)21)18(19)12-16(14(4)20)11-8-7-10-13(2)3/h7-8,10-12,15,17,20H,6,9,21H2,1-5H3/b8-7+,16-11+,18-12+,20-14-
InChIKeyQXVXMRXPUIPLRU-QDXDFOQTSA-N
MW292.44 g/mol
LogP5.09
Rot. Bonds8

About (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine

(4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine (PubChem CID 167083150) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine.

Molecular Properties

Compound Name(4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine
PubChem CID167083150
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name(4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine
SMILES[H]/N=C(C)\C(=C\C=C\C=C(C)C)\C=C(\F)C(CCC)C(C)N
InChIInChI=1S/C18H29FN2/c1-6-9-17(15(5)21)18(19)12-16(14(4)20)11-8-7-10-13(2)3/h7-8,10-12,15,17,20H,6,9,21H2,1-5H3/b8-7+,16-11+,18-12+,20-14-
InChIKeyQXVXMRXPUIPLRU-QDXDFOQTSA-N
XLogP5.09
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine?
The IUPAC name of (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine (CID 167083150) is (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine.
What is the SMILES notation for (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine?
The canonical SMILES for (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine is [H]/N=C(C)\C(=C\C=C\C=C(C)C)\C=C(\F)C(CCC)C(C)N.
What is the InChIKey of (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine?
The InChIKey is QXVXMRXPUIPLRU-QDXDFOQTSA-N. The full InChI is InChI=1S/C18H29FN2/c1-6-9-17(15(5)21)18(19)12-16(14(4)20)11-8-7-10-13(2)3/h7-8,10-12,15,17,20H,6,9,21H2,1-5H3/b8-7+,16-11+,18-12+,20-14-.
What are the key properties of (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine?
(4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine has a molecular weight of 292.44 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-6-ethanimidoyl-4-fluoro-11-methyl-3-propyldodeca-4,6,8,10-tetraen-2-amine is sourced from PubChem (CID 167083150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).