(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane

C8H15Br — CID 94275196

IUPAC(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane
SMILESC[C@H]1CC[C@H](Br)[C@H](C)C1
InChIInChI=1S/C8H15Br/c1-6-3-4-8(9)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyYBTMLRRPKMREHF-RNJXMRFFSA-N
MW191.11 g/mol
LogP3.21
Rot. Bonds

About (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane

(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane (PubChem CID 94275196) has the molecular formula C8H15Br and a molecular weight of 191.11 g/mol. Its IUPAC name is (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane
PubChem CID94275196
Molecular FormulaC8H15Br
Molecular Weight191.11 g/mol
Exact Mass190.04
IUPAC Name(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane
SMILESC[C@H]1CC[C@H](Br)[C@H](C)C1
InChIInChI=1S/C8H15Br/c1-6-3-4-8(9)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyYBTMLRRPKMREHF-RNJXMRFFSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,3-dimethylcyclopentane
CID 13119651
1,3,6,8-tetramethylcyclodecane
CID 162455053
1,2,4,7-tetramethylcyclononane
CID 123661715
(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane
CID 15169266
2,4-dimethylcyclohexan-1-amine
CID 14675373
(1S)-2,4-dimethylcyclohexan-1-ol
CID 143035345
(1S,2S,4S)-2,4-dimethylcyclohexan-1-ol
CID 12779508
(1R,2S,4R)-2,4-dimethylcyclohexan-1-ol
CID 12779510
cis-(1S,4R)-2,4-dimethylcyclohexan-1-ol
CID 172581179
(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane
CID 23268688
2-(2,5-dimethylcyclohexyl)-1,4-dimethylcyclohexane
CID 91483098
(4R)-2-bromo-4-methylcyclohexane-1-carbonitrile
CID 130748404

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane?
The IUPAC name of (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane (CID 94275196) is (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane.
What is the SMILES notation for (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane?
The canonical SMILES for (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane is C[C@H]1CC[C@H](Br)[C@H](C)C1.
What is the InChIKey of (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane?
The InChIKey is YBTMLRRPKMREHF-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H15Br/c1-6-3-4-8(9)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane?
(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane has a molecular weight of 191.11 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane is sourced from PubChem (CID 94275196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).