methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate

C13H14FNO — CID 91060927

IUPACmethyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate
SMILESC=CC=C(/N=C/OC)c1ccc(C)c(F)c1
InChIInChI=1S/C13H14FNO/c1-4-5-13(15-9-16-3)11-7-6-10(2)12(14)8-11/h4-9H,1H2,2-3H3/b13-5?,15-9+
InChIKeyFXRRRMCOCVWNHK-MTEHXPAZSA-N
MW219.26 g/mol
LogP3.34
Rot. Bonds4

About methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate

methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate (PubChem CID 91060927) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate
PubChem CID91060927
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Namemethyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate
SMILESC=CC=C(/N=C/OC)c1ccc(C)c(F)c1
InChIInChI=1S/C13H14FNO/c1-4-5-13(15-9-16-3)11-7-6-10(2)12(14)8-11/h4-9H,1H2,2-3H3/b13-5?,15-9+
InChIKeyFXRRRMCOCVWNHK-MTEHXPAZSA-N
XLogP3.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate?
The IUPAC name of methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate (CID 91060927) is methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate.
What is the SMILES notation for methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate?
The canonical SMILES for methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate is C=CC=C(/N=C/OC)c1ccc(C)c(F)c1.
What is the InChIKey of methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate?
The InChIKey is FXRRRMCOCVWNHK-MTEHXPAZSA-N. The full InChI is InChI=1S/C13H14FNO/c1-4-5-13(15-9-16-3)11-7-6-10(2)12(14)8-11/h4-9H,1H2,2-3H3/b13-5?,15-9+.
What are the key properties of methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate?
methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate has a molecular weight of 219.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate is sourced from PubChem (CID 91060927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).