[(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone

C18H14BrF3O3 — CID 67883904

IUPAC[(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc2c(c1)[C@@H](O)[C@H](Br)CCO2)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14BrF3O3/c19-14-7-8-25-15-6-5-10(9-12(15)17(14)24)16(23)11-3-1-2-4-13(11)18(20,21)22/h1-6,9,14,17,24H,7-8H2/t14-,17-/m1/s1
InChIKeyWHJBXBJXJPVMHB-RHSMWYFYSA-N
MW415.21 g/mol
LogP4.52
Rot. Bonds2

About [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone

[(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 67883904) has the molecular formula C18H14BrF3O3 and a molecular weight of 415.21 g/mol. Its IUPAC name is [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID67883904
Molecular FormulaC18H14BrF3O3
Molecular Weight415.21 g/mol
Exact Mass414.01
IUPAC Name[(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc2c(c1)[C@@H](O)[C@H](Br)CCO2)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14BrF3O3/c19-14-7-8-25-15-6-5-10(9-12(15)17(14)24)16(23)11-3-1-2-4-13(11)18(20,21)22/h1-6,9,14,17,24H,7-8H2/t14-,17-/m1/s1
InChIKeyWHJBXBJXJPVMHB-RHSMWYFYSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 67883904) is [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccc2c(c1)[C@@H](O)[C@H](Br)CCO2)c1ccccc1C(F)(F)F.
What is the InChIKey of [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is WHJBXBJXJPVMHB-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H14BrF3O3/c19-14-7-8-25-15-6-5-10(9-12(15)17(14)24)16(23)11-3-1-2-4-13(11)18(20,21)22/h1-6,9,14,17,24H,7-8H2/t14-,17-/m1/s1.
What are the key properties of [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 415.21 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 67883904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).