(8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene

C16H17Br — CID 134944585

IUPAC(8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene
SMILESBrC1=CC=C(c2ccccc2)[C@H]2CCCCC12
InChIInChI=1S/C16H17Br/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16/h1-3,6-7,10-11,14-15H,4-5,8-9H2/t14-,15?/m1/s1
InChIKeyXUECEMWWNXDMAZ-GICMACPYSA-N
MW289.22 g/mol
LogP5.17
Rot. Bonds1

About (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene

(8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene (PubChem CID 134944585) has the molecular formula C16H17Br and a molecular weight of 289.22 g/mol. Its IUPAC name is (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene.

Molecular Properties

Compound Name(8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene
PubChem CID134944585
Molecular FormulaC16H17Br
Molecular Weight289.22 g/mol
Exact Mass288.05
IUPAC Name(8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene
SMILESBrC1=CC=C(c2ccccc2)[C@H]2CCCCC12
InChIInChI=1S/C16H17Br/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16/h1-3,6-7,10-11,14-15H,4-5,8-9H2/t14-,15?/m1/s1
InChIKeyXUECEMWWNXDMAZ-GICMACPYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.22
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 145063916
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CID 97295750
1-bromo-2-phenylcycloheptane
CID 63510810
1,1'-biphenyl;cyclohexanol
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1,1'-biphenyl;cycloheptane
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(1S)-2-phenylbicyclo[2.2.1]hept-2-ene
CID 91330733
ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate
CID 155935899
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
(1R,5R)-2,6-diphenylbicyclo[3.3.2]deca-2,6-diene
CID 102399204
(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene
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CID 102399053
(6-fluorocyclohexen-1-yl)benzene
CID 102284062

Frequently Asked Questions

What is the IUPAC name of (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene?
The IUPAC name of (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene (CID 134944585) is (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene.
What is the SMILES notation for (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene?
The canonical SMILES for (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene is BrC1=CC=C(c2ccccc2)[C@H]2CCCCC12.
What is the InChIKey of (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene?
The InChIKey is XUECEMWWNXDMAZ-GICMACPYSA-N. The full InChI is InChI=1S/C16H17Br/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16/h1-3,6-7,10-11,14-15H,4-5,8-9H2/t14-,15?/m1/s1.
What are the key properties of (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene?
(8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene has a molecular weight of 289.22 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene is sourced from PubChem (CID 134944585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).