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

C11H13ClFN3O — CID 113431480

IUPAC1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one
SMILESNN1CCCN(Cc2cccc(F)c2Cl)C1=O
InChIInChI=1S/C11H13ClFN3O/c12-10-8(3-1-4-9(10)13)7-15-5-2-6-16(14)11(15)17/h1,3-4H,2,5-7,14H2
InChIKeyVKDCMODKMBWWHW-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.98
Rot. Bonds2

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

1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one (PubChem CID 113431480) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one
PubChem CID113431480
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one
SMILESNN1CCCN(Cc2cccc(F)c2Cl)C1=O
InChIInChI=1S/C11H13ClFN3O/c12-10-8(3-1-4-9(10)13)7-15-5-2-6-16(14)11(15)17/h1,3-4H,2,5-7,14H2
InChIKeyVKDCMODKMBWWHW-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(2,3-dichlorophenyl)methyl]-1,3-diazinan-2-one
CID 107309589
1-[(2-chloro-3-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-5-amine
CID 115983271
1-[(2-chloro-3-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718393
1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
CID 104601169
1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168508474
4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 113431445
2-[(2-chloro-3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 115984159
6-[(2-chloro-3-fluorophenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 115984515
1-[(2-chloro-3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 112654479
1-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 115984519
1-[(2-chloro-3-fluorophenyl)methyl]-5-methyl-2,3-dihydroindol-6-amine
CID 115983059
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one (CID 113431480) is 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one is NN1CCCN(Cc2cccc(F)c2Cl)C1=O.
What is the InChIKey of 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is VKDCMODKMBWWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c12-10-8(3-1-4-9(10)13)7-15-5-2-6-16(14)11(15)17/h1,3-4H,2,5-7,14H2.
What are the key properties of 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one?
1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 257.70 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 113431480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).