N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide

C13H16Cl2FN3O2 — CID 89230198

IUPACN-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
SMILESCN1CC(C(=O)NCC2=C(Cl)C(Cl)C(F)C=C2)N(C)C1=O
InChIInChI=1S/C13H16Cl2FN3O2/c1-18-6-9(19(2)13(18)21)12(20)17-5-7-3-4-8(16)11(15)10(7)14/h3-4,8-9,11H,5-6H2,1-2H3,(H,17,20)
InChIKeyJFKCZTHVNZXZKA-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.48
Rot. Bonds3

About N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide

N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide (PubChem CID 89230198) has the molecular formula C13H16Cl2FN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
PubChem CID89230198
Molecular FormulaC13H16Cl2FN3O2
Molecular Weight336.19 g/mol
Exact Mass335.06
IUPAC NameN-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
SMILESCN1CC(C(=O)NCC2=C(Cl)C(Cl)C(F)C=C2)N(C)C1=O
InChIInChI=1S/C13H16Cl2FN3O2/c1-18-6-9(19(2)13(18)21)12(20)17-5-7-3-4-8(16)11(15)10(7)14/h3-4,8-9,11H,5-6H2,1-2H3,(H,17,20)
InChIKeyJFKCZTHVNZXZKA-UHFFFAOYSA-N
XLogP1.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide (CID 89230198) is N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide is CN1CC(C(=O)NCC2=C(Cl)C(Cl)C(F)C=C2)N(C)C1=O.
What is the InChIKey of N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide?
The InChIKey is JFKCZTHVNZXZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN3O2/c1-18-6-9(19(2)13(18)21)12(20)17-5-7-3-4-8(16)11(15)10(7)14/h3-4,8-9,11H,5-6H2,1-2H3,(H,17,20).
What are the key properties of N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide?
N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 89230198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).