1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone

C10H9F3N2O2 — CID 125472684

IUPAC1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone
SMILESNc1ccc2c(c1)NC[C@H](C(=O)C(F)(F)F)O2
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)9(16)8-4-15-6-3-5(14)1-2-7(6)17-8/h1-3,8,15H,4,14H2/t8-/m1/s1
InChIKeyZNGOUVMNEDDPDM-MRVPVSSYSA-N
MW246.19 g/mol
LogP1.57
Rot. Bonds1

About 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone

1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 125472684) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone
PubChem CID125472684
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone
SMILESNc1ccc2c(c1)NC[C@H](C(=O)C(F)(F)F)O2
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)9(16)8-4-15-6-3-5(14)1-2-7(6)17-8/h1-3,8,15H,4,14H2/t8-/m1/s1
InChIKeyZNGOUVMNEDDPDM-MRVPVSSYSA-N
XLogP1.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone
CID 159695414
(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 141423132
(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
CID 1485704
7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 51063816
3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
CID 115098724
2-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 11994770
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836388
7-phenyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 167040387
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550378

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone (CID 125472684) is 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone is Nc1ccc2c(c1)NC[C@H](C(=O)C(F)(F)F)O2.
What is the InChIKey of 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZNGOUVMNEDDPDM-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c11-10(12,13)9(16)8-4-15-6-3-5(14)1-2-7(6)17-8/h1-3,8,15H,4,14H2/t8-/m1/s1.
What are the key properties of 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone?
1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 246.19 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 125472684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).