methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate

C6H9FN2O — CID 174085643

IUPACmethyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate
SMILES[H]/N=C(/N=C(C)C(=C)F)OC
InChIInChI=1S/C6H9FN2O/c1-4(7)5(2)9-6(8)10-3/h8H,1H2,2-3H3/b8-6-,9-5?
InChIKeyPLCVQFLMFKREPW-HNXKGUSDSA-N
MW144.15 g/mol
LogP1.51
Rot. Bonds1

About methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate

methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate (PubChem CID 174085643) has the molecular formula C6H9FN2O and a molecular weight of 144.15 g/mol. Its IUPAC name is methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate.

Molecular Properties

Compound Namemethyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate
PubChem CID174085643
Molecular FormulaC6H9FN2O
Molecular Weight144.15 g/mol
Exact Mass144.07
IUPAC Namemethyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate
SMILES[H]/N=C(/N=C(C)C(=C)F)OC
InChIInChI=1S/C6H9FN2O/c1-4(7)5(2)9-6(8)10-3/h8H,1H2,2-3H3/b8-6-,9-5?
InChIKeyPLCVQFLMFKREPW-HNXKGUSDSA-N
XLogP1.51
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 51.51
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'}

Analyze methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate?
The IUPAC name of methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate (CID 174085643) is methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate.
What is the SMILES notation for methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate?
The canonical SMILES for methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate is [H]/N=C(/N=C(C)C(=C)F)OC.
What is the InChIKey of methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate?
The InChIKey is PLCVQFLMFKREPW-HNXKGUSDSA-N. The full InChI is InChI=1S/C6H9FN2O/c1-4(7)5(2)9-6(8)10-3/h8H,1H2,2-3H3/b8-6-,9-5?.
What are the key properties of methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate?
methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate has a molecular weight of 144.15 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-fluorobut-3-en-2-ylidene)carbamimidate is sourced from PubChem (CID 174085643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).