2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane

C14H18BrClO — CID 115484908

IUPAC2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane
SMILESCc1cc(Cl)c(C(Br)C2OCCC2C)cc1C
InChIInChI=1S/C14H18BrClO/c1-8-4-5-17-14(8)13(15)11-6-9(2)10(3)7-12(11)16/h6-8,13-14H,4-5H2,1-3H3
InChIKeyPADKSAOIPYHZEA-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.82
Rot. Bonds2

About 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane

2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane (PubChem CID 115484908) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane
PubChem CID115484908
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane
SMILESCc1cc(Cl)c(C(Br)C2OCCC2C)cc1C
InChIInChI=1S/C14H18BrClO/c1-8-4-5-17-14(8)13(15)11-6-9(2)10(3)7-12(11)16/h6-8,13-14H,4-5H2,1-3H3
InChIKeyPADKSAOIPYHZEA-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.82
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-chloro-4,5-dimethylphenyl)-(3-methyloxolan-2-yl)methanol
CID 113319534
2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane
CID 102764987
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
CID 115484912
(4-methoxy-2,5-dimethylphenyl)-(3-methyloxolan-2-yl)methanamine
CID 105033003
(2,3-dichlorophenyl)-(3-methyloxolan-2-yl)methanol
CID 115793140
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107182571
1-(4-methoxy-2,5-dimethylphenyl)-N-methyl-1-(3-methyloxolan-2-yl)methanamine
CID 105032819
(2-chlorophenyl)-(3-methyloxolan-2-yl)methanamine
CID 115801779
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane
CID 104546411
1-(2-chlorophenyl)-N-methyl-1-(3-methyloxolan-2-yl)methanamine
CID 115801211
(3-methyloxolan-2-yl)-(2-methylphenyl)methanol
CID 114979278
(4-methylfuran-3-yl)-(3-methyloxolan-2-yl)methanamine
CID 131145604

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane?
The IUPAC name of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane (CID 115484908) is 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane.
What is the SMILES notation for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane?
The canonical SMILES for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane is Cc1cc(Cl)c(C(Br)C2OCCC2C)cc1C.
What is the InChIKey of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane?
The InChIKey is PADKSAOIPYHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c1-8-4-5-17-14(8)13(15)11-6-9(2)10(3)7-12(11)16/h6-8,13-14H,4-5H2,1-3H3.
What are the key properties of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane?
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane has a molecular weight of 317.65 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane is sourced from PubChem (CID 115484908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).