(6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine

C9H11BrF3N3O — CID 165370107

IUPAC(6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
SMILESCN(CC(F)(F)F)[C@@H]1COc2c(Br)cnn2C1
InChIInChI=1S/C9H11BrF3N3O/c1-15(5-9(11,12)13)6-3-16-8(17-4-6)7(10)2-14-16/h2,6H,3-5H2,1H3/t6-/m0/s1
InChIKeyGUWUDTBUPHROOQ-LURJTMIESA-N
MW314.11 g/mol
LogP1.90
Rot. Bonds2

About (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine

(6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine (PubChem CID 165370107) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
PubChem CID165370107
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name(6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
SMILESCN(CC(F)(F)F)[C@@H]1COc2c(Br)cnn2C1
InChIInChI=1S/C9H11BrF3N3O/c1-15(5-9(11,12)13)6-3-16-8(17-4-6)7(10)2-14-16/h2,6H,3-5H2,1H3/t6-/m0/s1
InChIKeyGUWUDTBUPHROOQ-LURJTMIESA-N
XLogP1.90
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine with MolForge

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Related Compounds

3-bromo-5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine
CID 84040282
3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 128964481
6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 142561579
6-(3-fluoroazetidin-1-yl)-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 146617428
4-Bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole
CID 151256853
(6R)-6-(3-fluoroazetidin-1-yl)-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 152893004
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate
CID 160615215
(6S)-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 165369872
3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
CID 169713101
6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 169713253
(6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 124932089
(6R)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 124932090

Frequently Asked Questions

What is the IUPAC name of (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine (CID 165370107) is (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine is CN(CC(F)(F)F)[C@@H]1COc2c(Br)cnn2C1.
What is the InChIKey of (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
The InChIKey is GUWUDTBUPHROOQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-15(5-9(11,12)13)6-3-16-8(17-4-6)7(10)2-14-16/h2,6H,3-5H2,1H3/t6-/m0/s1.
What are the key properties of (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
(6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine has a molecular weight of 314.11 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 165370107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).