8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione

C9H4F3NO4 — CID 122360697

IUPAC8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2c(OC(F)(F)F)cccc2c(=O)o1
InChIInChI=1S/C9H4F3NO4/c10-9(11,12)17-5-3-1-2-4-6(5)13-8(15)16-7(4)14/h1-3H,(H,13,15)
InChIKeyLBDLMPWJVUYEDU-UHFFFAOYSA-N
MW247.13 g/mol
LogP1.38
Rot. Bonds1

About 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione

8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione (PubChem CID 122360697) has the molecular formula C9H4F3NO4 and a molecular weight of 247.13 g/mol. Its IUPAC name is 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione
PubChem CID122360697
Molecular FormulaC9H4F3NO4
Molecular Weight247.13 g/mol
Exact Mass247.01
IUPAC Name8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2c(OC(F)(F)F)cccc2c(=O)o1
InChIInChI=1S/C9H4F3NO4/c10-9(11,12)17-5-3-1-2-4-6(5)13-8(15)16-7(4)14/h1-3H,(H,13,15)
InChIKeyLBDLMPWJVUYEDU-UHFFFAOYSA-N
XLogP1.38
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione (CID 122360697) is 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione is O=c1[nH]c2c(OC(F)(F)F)cccc2c(=O)o1.
What is the InChIKey of 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is LBDLMPWJVUYEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO4/c10-9(11,12)17-5-3-1-2-4-6(5)13-8(15)16-7(4)14/h1-3H,(H,13,15).
What are the key properties of 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione?
8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 247.13 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethoxy)-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 122360697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).