1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane

C13H25Br — CID 143368968

IUPAC1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1(Br)CC(C)CC(C)(C)C1
InChIInChI=1S/C13H25Br/c1-10(2)6-13(14)8-11(3)7-12(4,5)9-13/h10-11H,6-9H2,1-5H3
InChIKeyYCEFGPNJCOSPMI-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.01
Rot. Bonds2

About 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane

1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane (PubChem CID 143368968) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane.

Molecular Properties

Compound Name1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane
PubChem CID143368968
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1(Br)CC(C)CC(C)(C)C1
InChIInChI=1S/C13H25Br/c1-10(2)6-13(14)8-11(3)7-12(4,5)9-13/h10-11H,6-9H2,1-5H3
InChIKeyYCEFGPNJCOSPMI-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.01
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

trans-(3R,5S)-1,1,3,5-tetramethyl-3-propan-2-ylcyclohexane
CID 59970292
2,2,4,4,8,10,10-heptamethylspiro[5.5]undecane
CID 59482332
(5R)-1,1-difluoro-3,3,5-trimethylcyclohexane
CID 124582887
1,1,3-trimethylcyclobutane
CID 12656861
3,3,5-trimethyl-1-(4-methylpentyl)cyclohexan-1-ol
CID 83157507
1,2,2,4,6,6-hexamethylpiperidine;1,1,3,3,5-pentamethylcyclohexane
CID 159311627
ethane;propane;1,1,3-trimethylcyclobutane
CID 166460974
1-ethyl-1,3,3,5-tetramethylcyclohexane;methane
CID 144643068
(1R)-1-ethyl-3,3,5-trimethylcyclohexan-1-ol
CID 134996054
fluoromethane;1,3,3,5-tetramethylcyclohexan-1-ol
CID 142032504
2-ethyl-1,2,4,6-tetramethyl-6-(2-methylpropyl)piperidine
CID 155393528
1,1,3,5-tetramethyl-3-prop-2-enylcyclohexane
CID 149337768

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane?
The IUPAC name of 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane (CID 143368968) is 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane.
What is the SMILES notation for 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane?
The canonical SMILES for 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane is CC(C)CC1(Br)CC(C)CC(C)(C)C1.
What is the InChIKey of 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane?
The InChIKey is YCEFGPNJCOSPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-10(2)6-13(14)8-11(3)7-12(4,5)9-13/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane?
1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane has a molecular weight of 261.25 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane is sourced from PubChem (CID 143368968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).