1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol

C12H16FNO2 — CID 89097997

IUPAC1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol
SMILESC=CC(O)(Cc1ccc(F)cc1)N(C)OC
InChIInChI=1S/C12H16FNO2/c1-4-12(15,14(2)16-3)9-10-5-7-11(13)8-6-10/h4-8,15H,1,9H2,2-3H3
InChIKeyFILGOBQJGCAWJO-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.74
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol

1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol (PubChem CID 89097997) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol
PubChem CID89097997
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol
SMILESC=CC(O)(Cc1ccc(F)cc1)N(C)OC
InChIInChI=1S/C12H16FNO2/c1-4-12(15,14(2)16-3)9-10-5-7-11(13)8-6-10/h4-8,15H,1,9H2,2-3H3
InChIKeyFILGOBQJGCAWJO-UHFFFAOYSA-N
XLogP1.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol?
The IUPAC name of 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol (CID 89097997) is 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol is C=CC(O)(Cc1ccc(F)cc1)N(C)OC.
What is the InChIKey of 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol?
The InChIKey is FILGOBQJGCAWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-4-12(15,14(2)16-3)9-10-5-7-11(13)8-6-10/h4-8,15H,1,9H2,2-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol?
1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol has a molecular weight of 225.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[methoxy(methyl)amino]but-3-en-2-ol is sourced from PubChem (CID 89097997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).