1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea

C7H12FN3O — CID 143398352

IUPAC1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea
SMILESC/N=C/NC(=O)N(C)/C=C/CF
InChIInChI=1S/C7H12FN3O/c1-9-6-10-7(12)11(2)5-3-4-8/h3,5-6H,4H2,1-2H3,(H,9,10,12)/b5-3+
InChIKeyQXLGIMVLIRAMOE-HWKANZROSA-N
MW173.19 g/mol
LogP0.77
Rot. Bonds3

About 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea

1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea (PubChem CID 143398352) has the molecular formula C7H12FN3O and a molecular weight of 173.19 g/mol. Its IUPAC name is 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea.

Molecular Properties

Compound Name1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea
PubChem CID143398352
Molecular FormulaC7H12FN3O
Molecular Weight173.19 g/mol
Exact Mass173.10
IUPAC Name1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea
SMILESC/N=C/NC(=O)N(C)/C=C/CF
InChIInChI=1S/C7H12FN3O/c1-9-6-10-7(12)11(2)5-3-4-8/h3,5-6H,4H2,1-2H3,(H,9,10,12)/b5-3+
InChIKeyQXLGIMVLIRAMOE-HWKANZROSA-N
XLogP0.77
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea?
The IUPAC name of 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea (CID 143398352) is 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea.
What is the SMILES notation for 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea?
The canonical SMILES for 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea is C/N=C/NC(=O)N(C)/C=C/CF.
What is the InChIKey of 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea?
The InChIKey is QXLGIMVLIRAMOE-HWKANZROSA-N. The full InChI is InChI=1S/C7H12FN3O/c1-9-6-10-7(12)11(2)5-3-4-8/h3,5-6H,4H2,1-2H3,(H,9,10,12)/b5-3+.
What are the key properties of 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea?
1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea has a molecular weight of 173.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-fluoroprop-1-enyl]-1-methyl-3-(methyliminomethyl)urea is sourced from PubChem (CID 143398352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).