(1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol

C16H11Br2FO — CID 134957191

IUPAC(1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol
SMILESO[C@@H]1c2cc(Br)c(Br)cc2C=C[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H11Br2FO/c17-14-7-10-4-5-12(9-2-1-3-11(19)6-9)16(20)13(10)8-15(14)18/h1-8,12,16,20H/t12-,16-/m0/s1
InChIKeyJMKQHUZSAFCUFT-LRDDRELGSA-N
MW398.07 g/mol
LogP5.19
Rot. Bonds1

About (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol

(1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol (PubChem CID 134957191) has the molecular formula C16H11Br2FO and a molecular weight of 398.07 g/mol. Its IUPAC name is (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol
PubChem CID134957191
Molecular FormulaC16H11Br2FO
Molecular Weight398.07 g/mol
Exact Mass395.92
IUPAC Name(1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol
SMILESO[C@@H]1c2cc(Br)c(Br)cc2C=C[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H11Br2FO/c17-14-7-10-4-5-12(9-2-1-3-11(19)6-9)16(20)13(10)8-15(14)18/h1-8,12,16,20H/t12-,16-/m0/s1
InChIKeyJMKQHUZSAFCUFT-LRDDRELGSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.07
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4,4'-Dibromobenzhydrol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol?
The IUPAC name of (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol (CID 134957191) is (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol.
What is the SMILES notation for (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol?
The canonical SMILES for (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol is O[C@@H]1c2cc(Br)c(Br)cc2C=C[C@H]1c1cccc(F)c1.
What is the InChIKey of (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol?
The InChIKey is JMKQHUZSAFCUFT-LRDDRELGSA-N. The full InChI is InChI=1S/C16H11Br2FO/c17-14-7-10-4-5-12(9-2-1-3-11(19)6-9)16(20)13(10)8-15(14)18/h1-8,12,16,20H/t12-,16-/m0/s1.
What are the key properties of (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol?
(1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol has a molecular weight of 398.07 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-6,7-dibromo-2-(3-fluorophenyl)-1,2-dihydronaphthalen-1-ol is sourced from PubChem (CID 134957191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).