N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide

C12H20FN3 — CID 156644061

IUPACN'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide
SMILESCC/C=C(F)/N=C(/N)C(/N=C/CC)=C(C)C
InChIInChI=1S/C12H20FN3/c1-5-7-10(13)16-12(14)11(9(3)4)15-8-6-2/h7-8H,5-6H2,1-4H3,(H2,14,16)/b10-7+,15-8+
InChIKeyBTWHVJNMELUCSO-HQNMPQEDSA-N
MW225.31 g/mol
LogP3.34
Rot. Bonds5

About N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide

N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide (PubChem CID 156644061) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide.

Molecular Properties

Compound NameN'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide
PubChem CID156644061
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC NameN'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide
SMILESCC/C=C(F)/N=C(/N)C(/N=C/CC)=C(C)C
InChIInChI=1S/C12H20FN3/c1-5-7-10(13)16-12(14)11(9(3)4)15-8-6-2/h7-8H,5-6H2,1-4H3,(H2,14,16)/b10-7+,15-8+
InChIKeyBTWHVJNMELUCSO-HQNMPQEDSA-N
XLogP3.34
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide?
The IUPAC name of N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide (CID 156644061) is N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide.
What is the SMILES notation for N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide?
The canonical SMILES for N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide is CC/C=C(F)/N=C(/N)C(/N=C/CC)=C(C)C.
What is the InChIKey of N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide?
The InChIKey is BTWHVJNMELUCSO-HQNMPQEDSA-N. The full InChI is InChI=1S/C12H20FN3/c1-5-7-10(13)16-12(14)11(9(3)4)15-8-6-2/h7-8H,5-6H2,1-4H3,(H2,14,16)/b10-7+,15-8+.
What are the key properties of N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide?
N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide has a molecular weight of 225.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-fluorobut-1-enyl]-3-methyl-2-(propylideneamino)but-2-enimidamide is sourced from PubChem (CID 156644061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).