(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C10H11BrFNO — CID 115410623

IUPAC(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@@H]1CCCOc2cc(F)c(Br)cc21
InChIInChI=1S/C10H11BrFNO/c11-7-4-6-9(13)2-1-3-14-10(6)5-8(7)12/h4-5,9H,1-3,13H2/t9-/m1/s1
InChIKeyCXQFXWZRIZQOQF-SECBINFHSA-N
MW260.11 g/mol
LogP2.76
Rot. Bonds

About (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 115410623) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID115410623
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@@H]1CCCOc2cc(F)c(Br)cc21
InChIInChI=1S/C10H11BrFNO/c11-7-4-6-9(13)2-1-3-14-10(6)5-8(7)12/h4-5,9H,1-3,13H2/t9-/m1/s1
InChIKeyCXQFXWZRIZQOQF-SECBINFHSA-N
XLogP2.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-ol
CID 115410725
(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 99454508
(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 99454509
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234979
8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234816
7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153234
(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 107100721
(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669851
(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669849
2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 15619698
9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153235

Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 115410623) is (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is N[C@@H]1CCCOc2cc(F)c(Br)cc21.
What is the InChIKey of (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is CXQFXWZRIZQOQF-SECBINFHSA-N. The full InChI is InChI=1S/C10H11BrFNO/c11-7-4-6-9(13)2-1-3-14-10(6)5-8(7)12/h4-5,9H,1-3,13H2/t9-/m1/s1.
What are the key properties of (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 260.11 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 115410623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).