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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Related Compounds

7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 169352784
2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid
CID 117341832
2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
CID 114494616
6-(2-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117342466
6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 82025945
6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117370522
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308
ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
CID 115502336
2,2-dimethyl-6-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)-4H-1,4-benzoxazin-3-one
CID 11501811
6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]
CID 81197670

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).