1-bromo-2-(3,3-dimethylbutoxy)cycloheptane

C13H25BrO — CID 66227351

IUPAC1-bromo-2-(3,3-dimethylbutoxy)cycloheptane
SMILESCC(C)(C)CCOC1CCCCCC1Br
InChIInChI=1S/C13H25BrO/c1-13(2,3)9-10-15-12-8-6-4-5-7-11(12)14/h11-12H,4-10H2,1-3H3
InChIKeyCHAFYLRFXNSKQW-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.54
Rot. Bonds3

About 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane

1-bromo-2-(3,3-dimethylbutoxy)cycloheptane (PubChem CID 66227351) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane.

Molecular Properties

Compound Name1-bromo-2-(3,3-dimethylbutoxy)cycloheptane
PubChem CID66227351
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name1-bromo-2-(3,3-dimethylbutoxy)cycloheptane
SMILESCC(C)(C)CCOC1CCCCCC1Br
InChIInChI=1S/C13H25BrO/c1-13(2,3)9-10-15-12-8-6-4-5-7-11(12)14/h11-12H,4-10H2,1-3H3
InChIKeyCHAFYLRFXNSKQW-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.54
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

2-(3,3-dimethylbutoxy)cyclooctan-1-amine
CID 66232018
1-bromo-2-(3-methylbutoxy)cyclooctane
CID 114772941
1-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cycloheptane
CID 104565568
1-bromo-2-(2-propoxyethoxy)cyclooctane
CID 114774148
1-bromo-2-(2-propan-2-yloxyethoxy)cyclohexane
CID 62109249
1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane
CID 104674142
1-bromo-2-(2-methylpropoxy)cyclohexane
CID 62111426
1-bromo-2-(2,2,2-trifluoroethoxy)cyclohexane
CID 62110594
(2-bromocyclopentyl)oxymethylcyclohexane
CID 62384212
1-bromo-2-(4-methylpentoxy)cyclopentane
CID 62109918
1-(cyclohexylmethyl)-4-(3,3-dimethylbutoxy)piperidine
CID 157464485
3,3-dimethyl-N-[2-(2-methylcyclohexyl)oxyethyl]butan-1-amine
CID 62567076

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane?
The IUPAC name of 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane (CID 66227351) is 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane.
What is the SMILES notation for 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane?
The canonical SMILES for 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane is CC(C)(C)CCOC1CCCCCC1Br.
What is the InChIKey of 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane?
The InChIKey is CHAFYLRFXNSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-13(2,3)9-10-15-12-8-6-4-5-7-11(12)14/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane?
1-bromo-2-(3,3-dimethylbutoxy)cycloheptane has a molecular weight of 277.25 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3,3-dimethylbutoxy)cycloheptane is sourced from PubChem (CID 66227351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).