N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride

C9H15FN2 — CID 155038598

IUPACN-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride
SMILESC=N/C(F)=N/C=C(\C)C(C)(C)C
InChIInChI=1S/C9H15FN2/c1-7(9(2,3)4)6-12-8(10)11-5/h6H,5H2,1-4H3/b7-6+,12-8+
InChIKeyJDFGUQXJAQZIHZ-ZYUHXDNHSA-N
MW170.23 g/mol
LogP2.96
Rot. Bonds1

About N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride

N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride (PubChem CID 155038598) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride.

Molecular Properties

Compound NameN-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride
PubChem CID155038598
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC NameN-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride
SMILESC=N/C(F)=N/C=C(\C)C(C)(C)C
InChIInChI=1S/C9H15FN2/c1-7(9(2,3)4)6-12-8(10)11-5/h6H,5H2,1-4H3/b7-6+,12-8+
InChIKeyJDFGUQXJAQZIHZ-ZYUHXDNHSA-N
XLogP2.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride?
The IUPAC name of N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride (CID 155038598) is N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride.
What is the SMILES notation for N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride?
The canonical SMILES for N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride is C=N/C(F)=N/C=C(\C)C(C)(C)C.
What is the InChIKey of N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride?
The InChIKey is JDFGUQXJAQZIHZ-ZYUHXDNHSA-N. The full InChI is InChI=1S/C9H15FN2/c1-7(9(2,3)4)6-12-8(10)11-5/h6H,5H2,1-4H3/b7-6+,12-8+.
What are the key properties of N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride?
N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride has a molecular weight of 170.23 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-N'-[(E)-2,3,3-trimethylbut-1-enyl]carbamimidoyl fluoride is sourced from PubChem (CID 155038598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).