1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol

C13H17FN2O — CID 146550404

IUPAC1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol
SMILES[H]/N=C/c1cc(C=C)c(F)cc1NCC(C)(C)O
InChIInChI=1S/C13H17FN2O/c1-4-9-5-10(7-15)12(6-11(9)14)16-8-13(2,3)17/h4-7,15-17H,1,8H2,2-3H3/b15-7+
InChIKeyOGGXSTPFDIOLDF-VIZOYTHASA-N
MW236.29 g/mol
LogP2.65
Rot. Bonds5

About 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol

1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol (PubChem CID 146550404) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol
PubChem CID146550404
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol
SMILES[H]/N=C/c1cc(C=C)c(F)cc1NCC(C)(C)O
InChIInChI=1S/C13H17FN2O/c1-4-9-5-10(7-15)12(6-11(9)14)16-8-13(2,3)17/h4-7,15-17H,1,8H2,2-3H3/b15-7+
InChIKeyOGGXSTPFDIOLDF-VIZOYTHASA-N
XLogP2.65
TPSA56.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol (CID 146550404) is 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol is [H]/N=C/c1cc(C=C)c(F)cc1NCC(C)(C)O.
What is the InChIKey of 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol?
The InChIKey is OGGXSTPFDIOLDF-VIZOYTHASA-N. The full InChI is InChI=1S/C13H17FN2O/c1-4-9-5-10(7-15)12(6-11(9)14)16-8-13(2,3)17/h4-7,15-17H,1,8H2,2-3H3/b15-7+.
What are the key properties of 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol?
1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol has a molecular weight of 236.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 146550404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).