4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one

C12H15FN4O — CID 137129944

IUPAC4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
SMILESCCC/N=C1\NC(=O)NC(c2ccc(F)cc2)N1
InChIInChI=1S/C12H15FN4O/c1-2-7-14-11-15-10(16-12(18)17-11)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H3,14,15,16,17,18)
InChIKeyXVEHHNNZSPUUFR-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.49
Rot. Bonds3

About 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one

4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one (PubChem CID 137129944) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
PubChem CID137129944
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
SMILESCCC/N=C1\NC(=O)NC(c2ccc(F)cc2)N1
InChIInChI=1S/C12H15FN4O/c1-2-7-14-11-15-10(16-12(18)17-11)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H3,14,15,16,17,18)
InChIKeyXVEHHNNZSPUUFR-UHFFFAOYSA-N
XLogP1.49
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one?
The IUPAC name of 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one (CID 137129944) is 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one is CCC/N=C1\NC(=O)NC(c2ccc(F)cc2)N1.
What is the InChIKey of 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one?
The InChIKey is XVEHHNNZSPUUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-2-7-14-11-15-10(16-12(18)17-11)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H3,14,15,16,17,18).
What are the key properties of 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one?
4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one has a molecular weight of 250.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one is sourced from PubChem (CID 137129944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).