(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene

C17H16Br2O — CID 10475823

IUPAC(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(O[C@@H]2c3ccccc3CC[C@H]2Br)c(Br)c1
InChIInChI=1S/C17H16Br2O/c1-11-6-9-16(15(19)10-11)20-17-13-5-3-2-4-12(13)7-8-14(17)18/h2-6,9-10,14,17H,7-8H2,1H3/t14-,17-/m1/s1
InChIKeyLRKGTZAWRXBYQD-RHSMWYFYSA-N
MW396.12 g/mol
LogP5.59
Rot. Bonds2

About (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene

(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 10475823) has the molecular formula C17H16Br2O and a molecular weight of 396.12 g/mol. Its IUPAC name is (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID10475823
Molecular FormulaC17H16Br2O
Molecular Weight396.12 g/mol
Exact Mass393.96
IUPAC Name(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(O[C@@H]2c3ccccc3CC[C@H]2Br)c(Br)c1
InChIInChI=1S/C17H16Br2O/c1-11-6-9-16(15(19)10-11)20-17-13-5-3-2-4-12(13)7-8-14(17)18/h2-6,9-10,14,17H,7-8H2,1H3/t14-,17-/m1/s1
InChIKeyLRKGTZAWRXBYQD-RHSMWYFYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.12
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 84702402
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CID 66419117
2-bromo-1-prop-2-ynoxy-1,2,3,4-tetrahydronaphthalene
CID 14469116
4-(2-bromo-4-methylphenoxy)piperidine
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2-(2-chloro-4-methylphenoxy)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
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2-bromo-1-(3-bromo-2-ethoxycyclobutyl)oxy-4-methylbenzene
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(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
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2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene
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(6aS,12bS)-6a-fluoro-2-methyl-6,7,8,12b-tetrahydro-5H-benzo[c]phenanthrene
CID 102435786
4-[(2-bromo-4-methylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104768526
2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63460223
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CID 62671113

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene (CID 10475823) is (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene is Cc1ccc(O[C@@H]2c3ccccc3CC[C@H]2Br)c(Br)c1.
What is the InChIKey of (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is LRKGTZAWRXBYQD-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H16Br2O/c1-11-6-9-16(15(19)10-11)20-17-13-5-3-2-4-12(13)7-8-14(17)18/h2-6,9-10,14,17H,7-8H2,1H3/t14-,17-/m1/s1.
What are the key properties of (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene?
(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 396.12 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 10475823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).