4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol

C16H12BrFO2 — CID 154585636

IUPAC4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol
SMILESOc1ccc(C2=C(Br)CCOc3cc(F)ccc32)cc1
InChIInChI=1S/C16H12BrFO2/c17-14-7-8-20-15-9-11(18)3-6-13(15)16(14)10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2
InChIKeyVXDHIEOUNTWMFL-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.47
Rot. Bonds1

About 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol

4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol (PubChem CID 154585636) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol.

Molecular Properties

Compound Name4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol
PubChem CID154585636
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol
SMILESOc1ccc(C2=C(Br)CCOc3cc(F)ccc32)cc1
InChIInChI=1S/C16H12BrFO2/c17-14-7-8-20-15-9-11(18)3-6-13(15)16(14)10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2
InChIKeyVXDHIEOUNTWMFL-UHFFFAOYSA-N
XLogP4.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol?
The IUPAC name of 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol (CID 154585636) is 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol.
What is the SMILES notation for 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol?
The canonical SMILES for 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol is Oc1ccc(C2=C(Br)CCOc3cc(F)ccc32)cc1.
What is the InChIKey of 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol?
The InChIKey is VXDHIEOUNTWMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c17-14-7-8-20-15-9-11(18)3-6-13(15)16(14)10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2.
What are the key properties of 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol?
4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol has a molecular weight of 335.17 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol is sourced from PubChem (CID 154585636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).