1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one

C11H12ClFN2O — CID 3242538

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN2O/c12-10-6-9(13)3-2-8(10)7-15-5-1-4-14-11(15)16/h2-3,6H,1,4-5,7H2,(H,14,16)
InChIKeyMTHQVUIKPJICSO-UHFFFAOYSA-N
MW242.68 g/mol
LogP2.39
Rot. Bonds2

About 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one

1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one (PubChem CID 3242538) has the molecular formula C11H12ClFN2O and a molecular weight of 242.68 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one
PubChem CID3242538
Molecular FormulaC11H12ClFN2O
Molecular Weight242.68 g/mol
Exact Mass242.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN2O/c12-10-6-9(13)3-2-8(10)7-15-5-1-4-14-11(15)16/h2-3,6H,1,4-5,7H2,(H,14,16)
InChIKeyMTHQVUIKPJICSO-UHFFFAOYSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one (CID 3242538) is 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one is O=C1NCCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is MTHQVUIKPJICSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O/c12-10-6-9(13)3-2-8(10)7-15-5-1-4-14-11(15)16/h2-3,6H,1,4-5,7H2,(H,14,16).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one?
1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 242.68 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 3242538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).