6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene

C17H16BrFO — CID 58995747

IUPAC6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
SMILESFc1cc(Br)cc2c1C(OCc1ccccc1)CCC2
InChIInChI=1S/C17H16BrFO/c18-14-9-13-7-4-8-16(17(13)15(19)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2
InChIKeyHEIJLUZMPKITIX-UHFFFAOYSA-N
MW335.22 g/mol
LogP5.18
Rot. Bonds3

About 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene

6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 58995747) has the molecular formula C17H16BrFO and a molecular weight of 335.22 g/mol. Its IUPAC name is 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID58995747
Molecular FormulaC17H16BrFO
Molecular Weight335.22 g/mol
Exact Mass334.04
IUPAC Name6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
SMILESFc1cc(Br)cc2c1C(OCc1ccccc1)CCC2
InChIInChI=1S/C17H16BrFO/c18-14-9-13-7-4-8-16(17(13)15(19)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2
InChIKeyHEIJLUZMPKITIX-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.22
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene (CID 58995747) is 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene is Fc1cc(Br)cc2c1C(OCc1ccccc1)CCC2.
What is the InChIKey of 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is HEIJLUZMPKITIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO/c18-14-9-13-7-4-8-16(17(13)15(19)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2.
What are the key properties of 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 335.22 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58995747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).