(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane

C10H17BrCl2O — CID 114774644

IUPAC(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane
SMILESClCC(Br)C(CCl)OCC1CCCC1
InChIInChI=1S/C10H17BrCl2O/c11-9(5-12)10(6-13)14-7-8-3-1-2-4-8/h8-10H,1-7H2
InChIKeyICLUZZLJGHIAHX-UHFFFAOYSA-N
MW304.06 g/mol
LogP3.80
Rot. Bonds6

About (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane

(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane (PubChem CID 114774644) has the molecular formula C10H17BrCl2O and a molecular weight of 304.06 g/mol. Its IUPAC name is (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane.

Molecular Properties

Compound Name(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane
PubChem CID114774644
Molecular FormulaC10H17BrCl2O
Molecular Weight304.06 g/mol
Exact Mass301.98
IUPAC Name(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane
SMILESClCC(Br)C(CCl)OCC1CCCC1
InChIInChI=1S/C10H17BrCl2O/c11-9(5-12)10(6-13)14-7-8-3-1-2-4-8/h8-10H,1-7H2
InChIKeyICLUZZLJGHIAHX-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.06
LogP ≤ 53.80
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

1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane
CID 114773446
2-(cyclohexylmethoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 62486524
cyclopentylmethoxymethylcyclopentane;1,1-dichloroethane;1,2-dichloroethane
CID 174797469
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268
3-amino-2-(cyclopentylmethoxy)propanoic acid
CID 66322940
1-(cyclohexylmethoxy)propan-1-amine
CID 123186405
3-(cyclopentylmethoxy)-4,4,4-trifluorobutan-2-amine
CID 66322799
3-amino-2-(cyclohexylmethoxy)propanoic acid
CID 64695056
3-(cyclohexylmethoxy)-N-methylheptan-4-amine
CID 55066438
1-methoxypropoxymethylcyclohexane
CID 20748230
2-(cyclopentylmethoxy)propanoic acid
CID 66322360
2-(cycloheptylmethoxy)-N-methylpropan-1-amine
CID 165349469

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane?
The IUPAC name of (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane (CID 114774644) is (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane.
What is the SMILES notation for (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane?
The canonical SMILES for (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane is ClCC(Br)C(CCl)OCC1CCCC1.
What is the InChIKey of (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane?
The InChIKey is ICLUZZLJGHIAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrCl2O/c11-9(5-12)10(6-13)14-7-8-3-1-2-4-8/h8-10H,1-7H2.
What are the key properties of (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane?
(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane has a molecular weight of 304.06 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane is sourced from PubChem (CID 114774644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).