[(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide

C17H20FN2O- — CID 144562629

IUPAC[(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide
SMILES[H]/N=C(\C=C([N-]C)\C(=C\C=C/C)[C@@H](C)O)c1ccccc1F
InChIInChI=1S/C17H20FN2O/c1-4-5-8-13(12(2)21)17(20-3)11-16(19)14-9-6-7-10-15(14)18/h4-12,19,21H,1-3H3/q-1/b5-4-,13-8+,17-11-,19-16+/t12-/m1/s1
InChIKeyCBWBELKIKPNWQQ-ZOLONMOLSA-N
MW287.36 g/mol
LogP3.96
Rot. Bonds6

About [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide

[(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide (PubChem CID 144562629) has the molecular formula C17H20FN2O- and a molecular weight of 287.36 g/mol. Its IUPAC name is [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide.

Molecular Properties

Compound Name[(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide
PubChem CID144562629
Molecular FormulaC17H20FN2O-
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide
SMILES[H]/N=C(\C=C([N-]C)\C(=C\C=C/C)[C@@H](C)O)c1ccccc1F
InChIInChI=1S/C17H20FN2O/c1-4-5-8-13(12(2)21)17(20-3)11-16(19)14-9-6-7-10-15(14)18/h4-12,19,21H,1-3H3/q-1/b5-4-,13-8+,17-11-,19-16+/t12-/m1/s1
InChIKeyCBWBELKIKPNWQQ-ZOLONMOLSA-N
XLogP3.96
TPSA58.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.96
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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Related Compounds

(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol
CID 144562630

Frequently Asked Questions

What is the IUPAC name of [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide?
The IUPAC name of [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide (CID 144562629) is [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide.
What is the SMILES notation for [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide?
The canonical SMILES for [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide is [H]/N=C(\C=C([N-]C)\C(=C\C=C/C)[C@@H](C)O)c1ccccc1F.
What is the InChIKey of [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide?
The InChIKey is CBWBELKIKPNWQQ-ZOLONMOLSA-N. The full InChI is InChI=1S/C17H20FN2O/c1-4-5-8-13(12(2)21)17(20-3)11-16(19)14-9-6-7-10-15(14)18/h4-12,19,21H,1-3H3/q-1/b5-4-,13-8+,17-11-,19-16+/t12-/m1/s1.
What are the key properties of [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide?
[(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide has a molecular weight of 287.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide is sourced from PubChem (CID 144562629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).