1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione

C21H17ClF4N2O3 — CID 122705275

IUPAC1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(F)(F)CN2C(=O)CC(=O)N(CC(F)(F)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H17ClF4N2O3/c1-13-2-4-14(5-3-13)20(23,24)11-27-17(29)10-18(30)28(19(27)31)12-21(25,26)15-6-8-16(22)9-7-15/h2-9H,10-12H2,1H3
InChIKeyYFMUZMQAGQPJQK-UHFFFAOYSA-N
MW456.82 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione

1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 122705275) has the molecular formula C21H17ClF4N2O3 and a molecular weight of 456.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID122705275
Molecular FormulaC21H17ClF4N2O3
Molecular Weight456.82 g/mol
Exact Mass456.09
IUPAC Name1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(F)(F)CN2C(=O)CC(=O)N(CC(F)(F)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H17ClF4N2O3/c1-13-2-4-14(5-3-13)20(23,24)11-27-17(29)10-18(30)28(19(27)31)12-21(25,26)15-6-8-16(22)9-7-15/h2-9H,10-12H2,1H3
InChIKeyYFMUZMQAGQPJQK-UHFFFAOYSA-N
XLogP4.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 122705275) is 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione is Cc1ccc(C(F)(F)CN2C(=O)CC(=O)N(CC(F)(F)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is YFMUZMQAGQPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O3/c1-13-2-4-14(5-3-13)20(23,24)11-27-17(29)10-18(30)28(19(27)31)12-21(25,26)15-6-8-16(22)9-7-15/h2-9H,10-12H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 456.82 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[2,2-difluoro-2-(4-methylphenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 122705275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).