(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane

C12H23BrO — CID 22883721

IUPAC(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCBr
InChIInChI=1S/C12H23BrO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyQUHGADATHHCBEP-GRYCIOLGSA-N
MW263.22 g/mol
LogP3.86
Rot. Bonds4

About (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 22883721) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
PubChem CID22883721
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCBr
InChIInChI=1S/C12H23BrO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyQUHGADATHHCBEP-GRYCIOLGSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 53.86
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

4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
N-(cyclopropylmethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanamine
CID 62572050
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane
CID 59927770
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
5-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-amine
CID 54966296
4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]piperidine
CID 43823199
1-cyclopropyl-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]ethanamine
CID 55088055
4-methyl-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]pentan-1-amine
CID 63505523

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane (CID 22883721) is (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCBr.
What is the InChIKey of (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is QUHGADATHHCBEP-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H23BrO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 263.22 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 22883721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).