2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C11H10F3NO2 — CID 118325292

IUPAC2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H10F3NO2/c1-2-8-10(16)15-7-4-3-6(11(12,13)14)5-9(7)17-8/h3-5,8H,2H2,1H3,(H,15,16)
InChIKeyYCZGBZDUXLGMCW-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.81
Rot. Bonds1

About 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 118325292) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID118325292
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H10F3NO2/c1-2-8-10(16)15-7-4-3-6(11(12,13)14)5-9(7)17-8/h3-5,8H,2H2,1H3,(H,15,16)
InChIKeyYCZGBZDUXLGMCW-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82177336
2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one
CID 172506984
2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355428
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 67076806
6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228714
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 19008596
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40505300
6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one
CID 82339508
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
3-(2-methylpentan-3-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 106986831
6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 118982343

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 118325292) is 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is CCC1Oc2cc(C(F)(F)F)ccc2NC1=O.
What is the InChIKey of 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YCZGBZDUXLGMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-2-8-10(16)15-7-4-3-6(11(12,13)14)5-9(7)17-8/h3-5,8H,2H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 245.20 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 118325292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).