(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane

C12H22BrClO — CID 165476800

IUPAC(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane
SMILESCC(CCl)(CBr)OCC1CCCCCC1
InChIInChI=1S/C12H22BrClO/c1-12(9-13,10-14)15-8-11-6-4-2-3-5-7-11/h11H,2-10H2,1H3
InChIKeyIWRBNNOARSKKNG-UHFFFAOYSA-N
MW297.66 g/mol
LogP4.37
Rot. Bonds5

About (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane

(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane (PubChem CID 165476800) has the molecular formula C12H22BrClO and a molecular weight of 297.66 g/mol. Its IUPAC name is (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane.

Molecular Properties

Compound Name(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane
PubChem CID165476800
Molecular FormulaC12H22BrClO
Molecular Weight297.66 g/mol
Exact Mass296.05
IUPAC Name(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane
SMILESCC(CCl)(CBr)OCC1CCCCCC1
InChIInChI=1S/C12H22BrClO/c1-12(9-13,10-14)15-8-11-6-4-2-3-5-7-11/h11H,2-10H2,1H3
InChIKeyIWRBNNOARSKKNG-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 54.37
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

tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
CID 114774602
1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane
CID 165489389
1-(1-bromo-3-chloro-2-methylpropan-2-yl)oxy-3,3-dimethylbutane
CID 114774521
(1-chloro-3-iodo-2-methylpropan-2-yl)oxycyclohexane
CID 165477042
4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane
CID 114774046
2-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]oxane
CID 114772668
(3-bromo-2-cyclopropyl-2-methylpropyl)cyclohexane
CID 83150787
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
2-(1-bromo-2-methylpropan-2-yl)oxyethylcyclobutane
CID 106204818
2-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]oxolane
CID 114773001
(1-bromo-2-methylpropan-2-yl)cyclopropane
CID 83149923
[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethylcyclobutane
CID 118217395

Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane?
The IUPAC name of (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane (CID 165476800) is (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane.
What is the SMILES notation for (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane?
The canonical SMILES for (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane is CC(CCl)(CBr)OCC1CCCCCC1.
What is the InChIKey of (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane?
The InChIKey is IWRBNNOARSKKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrClO/c1-12(9-13,10-14)15-8-11-6-4-2-3-5-7-11/h11H,2-10H2,1H3.
What are the key properties of (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane?
(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane has a molecular weight of 297.66 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane is sourced from PubChem (CID 165476800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).