6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione

C10H8F3NO3 — CID 171919129

IUPAC6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione
SMILESCC1(C)Cc2onc(C(F)(F)F)c2C(=O)C1=O
InChIInChI=1S/C10H8F3NO3/c1-9(2)3-4-5(6(15)8(9)16)7(14-17-4)10(11,12)13/h3H2,1-2H3
InChIKeyMQTJBWJLARUWDJ-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.03
Rot. Bonds

About 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione

6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione (PubChem CID 171919129) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione
PubChem CID171919129
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione
SMILESCC1(C)Cc2onc(C(F)(F)F)c2C(=O)C1=O
InChIInChI=1S/C10H8F3NO3/c1-9(2)3-4-5(6(15)8(9)16)7(14-17-4)10(11,12)13/h3H2,1-2H3
InChIKeyMQTJBWJLARUWDJ-UHFFFAOYSA-N
XLogP2.03
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione?
The IUPAC name of 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione (CID 171919129) is 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione.
What is the SMILES notation for 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione?
The canonical SMILES for 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione is CC1(C)Cc2onc(C(F)(F)F)c2C(=O)C1=O.
What is the InChIKey of 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione?
The InChIKey is MQTJBWJLARUWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-9(2)3-4-5(6(15)8(9)16)7(14-17-4)10(11,12)13/h3H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione?
6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione has a molecular weight of 247.17 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(trifluoromethyl)-7H-1,2-benzoxazole-4,5-dione is sourced from PubChem (CID 171919129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).