6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione

C14H13F3N2O2 — CID 123208004

IUPAC6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione
SMILESO=C1CC(C2(c3ccc(C(F)(F)F)cc3)CC2)NNC1=O
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)9-3-1-8(2-4-9)13(5-6-13)11-7-10(20)12(21)19-18-11/h1-4,11,18H,5-7H2,(H,19,21)
InChIKeyXWMZHSMALWBEJD-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.70
Rot. Bonds2

About 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione

6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione (PubChem CID 123208004) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione.

Molecular Properties

Compound Name6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione
PubChem CID123208004
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione
SMILESO=C1CC(C2(c3ccc(C(F)(F)F)cc3)CC2)NNC1=O
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)9-3-1-8(2-4-9)13(5-6-13)11-7-10(20)12(21)19-18-11/h1-4,11,18H,5-7H2,(H,19,21)
InChIKeyXWMZHSMALWBEJD-UHFFFAOYSA-N
XLogP1.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione?
The IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione (CID 123208004) is 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione.
What is the SMILES notation for 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione?
The canonical SMILES for 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione is O=C1CC(C2(c3ccc(C(F)(F)F)cc3)CC2)NNC1=O.
What is the InChIKey of 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione?
The InChIKey is XWMZHSMALWBEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)9-3-1-8(2-4-9)13(5-6-13)11-7-10(20)12(21)19-18-11/h1-4,11,18H,5-7H2,(H,19,21).
What are the key properties of 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione?
6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione has a molecular weight of 298.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]diazinane-3,4-dione is sourced from PubChem (CID 123208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).