(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C10H10BrF2NO — CID 107100721

IUPAC(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@@H]1CCCOc2c(F)c(F)cc(Br)c21
InChIInChI=1S/C10H10BrF2NO/c11-5-4-6(12)9(13)10-8(5)7(14)2-1-3-15-10/h4,7H,1-3,14H2/t7-/m1/s1
InChIKeyGLXVWPYCHICVIH-SSDOTTSWSA-N
MW278.10 g/mol
LogP2.90
Rot. Bonds

About (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 107100721) has the molecular formula C10H10BrF2NO and a molecular weight of 278.10 g/mol. Its IUPAC name is (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID107100721
Molecular FormulaC10H10BrF2NO
Molecular Weight278.10 g/mol
Exact Mass276.99
IUPAC Name(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@@H]1CCCOc2c(F)c(F)cc(Br)c21
InChIInChI=1S/C10H10BrF2NO/c11-5-4-6(12)9(13)10-8(5)7(14)2-1-3-15-10/h4,7H,1-3,14H2/t7-/m1/s1
InChIKeyGLXVWPYCHICVIH-SSDOTTSWSA-N
XLogP2.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-8-bromo-5,6-difluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 171252127
(4R)-5-bromo-7,8-difluoro-3,4-dihydro-2H-chromen-4-ol
CID 107102402
5-bromo-7,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 107100720
(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79014270
(5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990333
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
(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 79022059
8-bromo-5,6-difluoro-3,4-dihydro-2H-chromene
CID 141158645
(4R)-8-chloro-5,6-difluoro-3,4-dihydro-2H-chromen-4-amine
CID 131151157
(4R)-5,8-dibromo-3,4-dihydro-2H-chromen-4-amine
CID 130667179
4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 107100730

Frequently Asked Questions

What is the IUPAC name of (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 107100721) is (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is N[C@@H]1CCCOc2c(F)c(F)cc(Br)c21.
What is the InChIKey of (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is GLXVWPYCHICVIH-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H10BrF2NO/c11-5-4-6(12)9(13)10-8(5)7(14)2-1-3-15-10/h4,7H,1-3,14H2/t7-/m1/s1.
What are the key properties of (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 278.10 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 107100721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).