3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

C12H12F3NO2 — CID 166201745

IUPAC3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CC(F)(F)F)c2ccccc2O1
InChIInChI=1S/C12H12F3NO2/c1-8-7-16(11(17)6-12(13,14)15)9-4-2-3-5-10(9)18-8/h2-5,8H,6-7H2,1H3
InChIKeyMGMZKTAXKYBNEJ-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.75
Rot. Bonds1

About 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (PubChem CID 166201745) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
PubChem CID166201745
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CC(F)(F)F)c2ccccc2O1
InChIInChI=1S/C12H12F3NO2/c1-8-7-16(11(17)6-12(13,14)15)9-4-2-3-5-10(9)18-8/h2-5,8H,6-7H2,1H3
InChIKeyMGMZKTAXKYBNEJ-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 75424854
N-benzyl-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110748689
2-(2,3-dimethylphenoxy)-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 51065346
(2R)-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 98869702
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 82274959
N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271343
N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678821
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone
CID 51065339
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
(2,5-dimethyl-1,3-oxazol-4-yl)-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 122156375

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (CID 166201745) is 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is CC1CN(C(=O)CC(F)(F)F)c2ccccc2O1.
What is the InChIKey of 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The InChIKey is MGMZKTAXKYBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8-7-16(11(17)6-12(13,14)15)9-4-2-3-5-10(9)18-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one has a molecular weight of 259.23 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is sourced from PubChem (CID 166201745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).