1-(bromomethyl)-4-pentan-2-ylcyclohexane

C12H23Br — CID 163505099

IUPAC1-(bromomethyl)-4-pentan-2-ylcyclohexane
SMILESCCCC(C)C1CCC(CBr)CC1
InChIInChI=1S/C12H23Br/c1-3-4-10(2)12-7-5-11(9-13)6-8-12/h10-12H,3-9H2,1-2H3
InChIKeyCXXPVQVXKCIHKY-UHFFFAOYSA-N
MW247.22 g/mol
LogP4.62
Rot. Bonds4

About 1-(bromomethyl)-4-pentan-2-ylcyclohexane

1-(bromomethyl)-4-pentan-2-ylcyclohexane (PubChem CID 163505099) has the molecular formula C12H23Br and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(bromomethyl)-4-pentan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-pentan-2-ylcyclohexane
PubChem CID163505099
Molecular FormulaC12H23Br
Molecular Weight247.22 g/mol
Exact Mass246.10
IUPAC Name1-(bromomethyl)-4-pentan-2-ylcyclohexane
SMILESCCCC(C)C1CCC(CBr)CC1
InChIInChI=1S/C12H23Br/c1-3-4-10(2)12-7-5-11(9-13)6-8-12/h10-12H,3-9H2,1-2H3
InChIKeyCXXPVQVXKCIHKY-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 54.62
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

ethane;pentan-2-ylcyclohexane
CID 143225886
octan-2-ylcyclopropane
CID 18968125
butane;pentan-2-ylcyclohexane
CID 143682251
1-butan-2-yloxy-4-pentan-2-ylcyclohexane
CID 123764512
3-pentan-2-ylcyclobutan-1-amine
CID 130531889
1,3-dimethyl-5-pentan-2-ylcycloheptane
CID 57011378
1-butyl-2-ethyl-5-pentan-2-ylcycloheptane
CID 123958612
1-(5-iodopentan-2-yl)-3-pentan-2-ylcyclopentane
CID 163594435
1,2-dimethyl-4-pentan-2-ylcyclopentane
CID 123931283
2-[(4-octan-2-ylcyclohexyl)methyl]guanidine
CID 21470539
1-(2,2-difluoroethyl)-4-pentan-2-ylpiperidine
CID 167291149
2-pentan-2-yl-4-propylcyclohexan-1-ol
CID 107885956

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-pentan-2-ylcyclohexane?
The IUPAC name of 1-(bromomethyl)-4-pentan-2-ylcyclohexane (CID 163505099) is 1-(bromomethyl)-4-pentan-2-ylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-pentan-2-ylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-pentan-2-ylcyclohexane is CCCC(C)C1CCC(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)-4-pentan-2-ylcyclohexane?
The InChIKey is CXXPVQVXKCIHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Br/c1-3-4-10(2)12-7-5-11(9-13)6-8-12/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-pentan-2-ylcyclohexane?
1-(bromomethyl)-4-pentan-2-ylcyclohexane has a molecular weight of 247.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-pentan-2-ylcyclohexane is sourced from PubChem (CID 163505099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).