8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C11H13BrFNO2 — CID 83234816

IUPAC8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2cc(Br)c(F)cc21
InChIInChI=1S/C11H13BrFNO2/c1-15-14-10-3-2-4-16-11-6-8(12)9(13)5-7(10)11/h5-6,10,14H,2-4H2,1H3
InChIKeyCSYMQYFDOBLVNN-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.95
Rot. Bonds2

About 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 83234816) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID83234816
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2cc(Br)c(F)cc21
InChIInChI=1S/C11H13BrFNO2/c1-15-14-10-3-2-4-16-11-6-8(12)9(13)5-7(10)11/h5-6,10,14H,2-4H2,1H3
InChIKeyCSYMQYFDOBLVNN-UHFFFAOYSA-N
XLogP2.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82717073
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234979
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104831086
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 115410725
7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410630
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410623
7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 113322712
N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81481929
7-chloro-N-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 81481829
N-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 81482054
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 83234816) is 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CONC1CCCOc2cc(Br)c(F)cc21.
What is the InChIKey of 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is CSYMQYFDOBLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-15-14-10-3-2-4-16-11-6-8(12)9(13)5-7(10)11/h5-6,10,14H,2-4H2,1H3.
What are the key properties of 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 290.13 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 83234816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).