8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine

C9H10BrFN2O — CID 126673769

IUPAC8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
SMILESNc1c(F)c(Br)cc2c1NCCCO2
InChIInChI=1S/C9H10BrFN2O/c10-5-4-6-9(8(12)7(5)11)13-2-1-3-14-6/h4,13H,1-3,12H2
InChIKeyFAHYSBWVZUBYLW-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.36
Rot. Bonds

About 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine

8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine (PubChem CID 126673769) has the molecular formula C9H10BrFN2O and a molecular weight of 261.09 g/mol. Its IUPAC name is 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine.

Molecular Properties

Compound Name8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
PubChem CID126673769
Molecular FormulaC9H10BrFN2O
Molecular Weight261.09 g/mol
Exact Mass260.00
IUPAC Name8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
SMILESNc1c(F)c(Br)cc2c1NCCCO2
InChIInChI=1S/C9H10BrFN2O/c10-5-4-6-9(8(12)7(5)11)13-2-1-3-14-6/h4,13H,1-3,12H2
InChIKeyFAHYSBWVZUBYLW-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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Related Compounds

8-Bromo-3,3-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82232741
4-Fluoro-6,7,8,9-tetrahydro-5-oxa-9-azabenzocyclohepten-1-ylamine
CID 68157808
6-allyloxy-N2-(4-bromo-2-fluoro-phenyl)-3,4-difluoro-benzene-1,2-diamine
CID 86669366
5-bromo-N1-(3,5-difluorophenyl)-3-methoxybenzene-1,2-diamine
CID 89429120
4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine
CID 118093952
8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
CID 126700722
4-bromo-3-fluoro-6-methoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 137550470
N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 142541444
5-bromo-3-(difluoromethoxy)-2-N-methylbenzene-1,2-diamine
CID 146372327
2-[Amino(methyl)amino]-5-bromo-3-(difluoromethoxy)aniline
CID 146413316
4-Bromo-6-[2-(dimethylamino)ethoxy]-3-fluorobenzene-1,2-diamine
CID 156868293
8-bromo-6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-amine
CID 167226501

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The IUPAC name of 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine (CID 126673769) is 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine.
What is the SMILES notation for 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The canonical SMILES for 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine is Nc1c(F)c(Br)cc2c1NCCCO2.
What is the InChIKey of 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The InChIKey is FAHYSBWVZUBYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O/c10-5-4-6-9(8(12)7(5)11)13-2-1-3-14-6/h4,13H,1-3,12H2.
What are the key properties of 8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
8-bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-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-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine is sourced from PubChem (CID 126673769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).