2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C11H10F3NO2 — CID 83397527

IUPAC2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C11H10F3NO2/c1-10(2)9(16)15-7-5-6(11(12,13)14)3-4-8(7)17-10/h3-5H,1-2H3,(H,15,16)
InChIKeyKVGQIRCTCZFWNN-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.81
Rot. Bonds

About 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 83397527) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID83397527
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C11H10F3NO2/c1-10(2)9(16)15-7-5-6(11(12,13)14)3-4-8(7)17-10/h3-5H,1-2H3,(H,15,16)
InChIKeyKVGQIRCTCZFWNN-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 83397527) is 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is KVGQIRCTCZFWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-10(2)9(16)15-7-5-6(11(12,13)14)3-4-8(7)17-10/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 245.20 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 83397527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).