6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione

C7H8ClF3N2O2 — CID 76595141

IUPAC6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)C(C(F)(F)F)C(CCCl)N1
InChIInChI=1S/C7H8ClF3N2O2/c8-2-1-3-4(7(9,10)11)5(14)13-6(15)12-3/h3-4H,1-2H2,(H2,12,13,14,15)
InChIKeyNNMRESBDPXHGLP-UHFFFAOYSA-N
MW244.60 g/mol
LogP1.00
Rot. Bonds2

About 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione

6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione (PubChem CID 76595141) has the molecular formula C7H8ClF3N2O2 and a molecular weight of 244.60 g/mol. Its IUPAC name is 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione
PubChem CID76595141
Molecular FormulaC7H8ClF3N2O2
Molecular Weight244.60 g/mol
Exact Mass244.02
IUPAC Name6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)C(C(F)(F)F)C(CCCl)N1
InChIInChI=1S/C7H8ClF3N2O2/c8-2-1-3-4(7(9,10)11)5(14)13-6(15)12-3/h3-4H,1-2H2,(H2,12,13,14,15)
InChIKeyNNMRESBDPXHGLP-UHFFFAOYSA-N
XLogP1.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.60
LogP ≤ 51.00
H-Bond Donors ≤ 52
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 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione (CID 76595141) is 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione is O=C1NC(=O)C(C(F)(F)F)C(CCCl)N1.
What is the InChIKey of 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
The InChIKey is NNMRESBDPXHGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O2/c8-2-1-3-4(7(9,10)11)5(14)13-6(15)12-3/h3-4H,1-2H2,(H2,12,13,14,15).
What are the key properties of 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione has a molecular weight of 244.60 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 76595141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).