8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine

C9H10BrFN2O — CID 167226501

IUPAC8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
SMILESCC1COc2c(Br)cc(F)c(N)c2N1
InChIInChI=1S/C9H10BrFN2O/c1-4-3-14-9-5(10)2-6(11)7(12)8(9)13-4/h2,4,13H,3,12H2,1H3
InChIKeyKUSXWEGEXXKDAF-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.36
Rot. Bonds

About 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine

8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine (PubChem CID 167226501) has the molecular formula C9H10BrFN2O and a molecular weight of 261.09 g/mol. Its IUPAC name is 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine.

Molecular Properties

Compound Name8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
PubChem CID167226501
Molecular FormulaC9H10BrFN2O
Molecular Weight261.09 g/mol
Exact Mass260.00
IUPAC Name8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
SMILESCC1COc2c(Br)cc(F)c(N)c2N1
InChIInChI=1S/C9H10BrFN2O/c1-4-3-14-9-5(10)2-6(11)7(12)8(9)13-4/h2,4,13H,3,12H2,1H3
InChIKeyKUSXWEGEXXKDAF-UHFFFAOYSA-N
XLogP2.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

8-Bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 16244452
8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 71742729
8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
CID 66545111
8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 20227253
8-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 45043239
6-Bromo-5-fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 59578652
(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
CID 67753196
7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
CID 67753199
8-Fluoro-3,4-dihydro-2H-benzo[1,4]oxazin-5-ylamine
CID 68157642
(S)-8-Fluoro-3-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-5-ylamine
CID 68158155
8-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
CID 68158156
(R)-8-Fluoro-3-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-5-ylamine
CID 68158450

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
The IUPAC name of 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine (CID 167226501) is 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine.
What is the SMILES notation for 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
The canonical SMILES for 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine is CC1COc2c(Br)cc(F)c(N)c2N1.
What is the InChIKey of 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
The InChIKey is KUSXWEGEXXKDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O/c1-4-3-14-9-5(10)2-6(11)7(12)8(9)13-4/h2,4,13H,3,12H2,1H3.
What are the key properties of 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine?
8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine has a molecular weight of 261.09 g/mol, XLogP of 2.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine is sourced from PubChem (CID 167226501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).