(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid

C14H16Br2O2 — CID 98246158

IUPAC(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Br)[C@@H](Br)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H16Br2O2/c15-12-7-10(6-9-4-2-1-3-5-9)11(14(17)18)8-13(12)16/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11+,12-,13-/m0/s1
InChIKeyAAALQQFPMTXRQS-RNJOBUHISA-N
MW376.09 g/mol
LogP3.87
Rot. Bonds3

About (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid

(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid (PubChem CID 98246158) has the molecular formula C14H16Br2O2 and a molecular weight of 376.09 g/mol. Its IUPAC name is (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid
PubChem CID98246158
Molecular FormulaC14H16Br2O2
Molecular Weight376.09 g/mol
Exact Mass373.95
IUPAC Name(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Br)[C@@H](Br)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H16Br2O2/c15-12-7-10(6-9-4-2-1-3-5-9)11(14(17)18)8-13(12)16/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11+,12-,13-/m0/s1
InChIKeyAAALQQFPMTXRQS-RNJOBUHISA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid (CID 98246158) is (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H](Br)[C@@H](Br)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid?
The InChIKey is AAALQQFPMTXRQS-RNJOBUHISA-N. The full InChI is InChI=1S/C14H16Br2O2/c15-12-7-10(6-9-4-2-1-3-5-9)11(14(17)18)8-13(12)16/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid?
(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid has a molecular weight of 376.09 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid is sourced from PubChem (CID 98246158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).