cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid

C13H14Br2O2 — CID 134892462

IUPACcis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@]1(Br)c1ccc(Br)cc1
InChIInChI=1S/C13H14Br2O2/c14-10-6-4-9(5-7-10)13(15)8-2-1-3-11(13)12(16)17/h4-7,11H,1-3,8H2,(H,16,17)/t11-,13+/m1/s1
InChIKeyQSCMHFHACGINRB-YPMHNXCESA-N
MW362.06 g/mol
LogP4.31
Rot. Bonds2

About cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid

cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid (PubChem CID 134892462) has the molecular formula C13H14Br2O2 and a molecular weight of 362.06 g/mol. Its IUPAC name is cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
PubChem CID134892462
Molecular FormulaC13H14Br2O2
Molecular Weight362.06 g/mol
Exact Mass359.94
IUPAC Namecis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@]1(Br)c1ccc(Br)cc1
InChIInChI=1S/C13H14Br2O2/c14-10-6-4-9(5-7-10)13(15)8-2-1-3-11(13)12(16)17/h4-7,11H,1-3,8H2,(H,16,17)/t11-,13+/m1/s1
InChIKeyQSCMHFHACGINRB-YPMHNXCESA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidine-3-carboxylic acid
CID 119167254
cis-(1R,2S)-1-(4-bromophenyl)cyclopropane-1,2-dicarboxylic acid
CID 71482962
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
CID 14915548
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545978
2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546495
2-[1-[1-(4-bromophenyl)cyclopentanecarbonyl]piperidin-4-yl]acetic acid
CID 119177843
1-[4-[1-(4-bromophenyl)cyclobutanecarbonyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55566412
trans-(1R,2S)-1-(4-bromophenyl)-2-cyclopentylcyclopropane-1-carboxylic acid
CID 101397995
4-[[1-(4-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030564
(4-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclobutyl]methanone
CID 119375691
6-bromospiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-carboxylic acid
CID 115057075
spiro[5.6]dodecane-12-carboxylic acid
CID 59513338

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid (CID 134892462) is cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@]1(Br)c1ccc(Br)cc1.
What is the InChIKey of cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is QSCMHFHACGINRB-YPMHNXCESA-N. The full InChI is InChI=1S/C13H14Br2O2/c14-10-6-4-9(5-7-10)13(15)8-2-1-3-11(13)12(16)17/h4-7,11H,1-3,8H2,(H,16,17)/t11-,13+/m1/s1.
What are the key properties of cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid?
cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 362.06 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-bromo-2-(4-bromophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134892462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).