N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide

C9H15FN2 — CID 134228896

IUPACN-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide
SMILESC=C/C(F)=C/N/C(C)=N/C(C)C
InChIInChI=1S/C9H15FN2/c1-5-9(10)6-11-8(4)12-7(2)3/h5-7H,1H2,2-4H3,(H,11,12)/b9-6-
InChIKeyPPUUFFVGPUYYOE-TWGQIWQCSA-N
MW170.23 g/mol
LogP2.40
Rot. Bonds3

About N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide

N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide (PubChem CID 134228896) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide.

Molecular Properties

Compound NameN-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide
PubChem CID134228896
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC NameN-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide
SMILESC=C/C(F)=C/N/C(C)=N/C(C)C
InChIInChI=1S/C9H15FN2/c1-5-9(10)6-11-8(4)12-7(2)3/h5-7H,1H2,2-4H3,(H,11,12)/b9-6-
InChIKeyPPUUFFVGPUYYOE-TWGQIWQCSA-N
XLogP2.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide?
The IUPAC name of N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide (CID 134228896) is N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide.
What is the SMILES notation for N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide?
The canonical SMILES for N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide is C=C/C(F)=C/N/C(C)=N/C(C)C.
What is the InChIKey of N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide?
The InChIKey is PPUUFFVGPUYYOE-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H15FN2/c1-5-9(10)6-11-8(4)12-7(2)3/h5-7H,1H2,2-4H3,(H,11,12)/b9-6-.
What are the key properties of N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide?
N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide has a molecular weight of 170.23 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-2-fluorobuta-1,3-dienyl]-N'-propan-2-ylethanimidamide is sourced from PubChem (CID 134228896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).