3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane

C15H17Br2ClO — CID 113471676

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane
SMILESClc1cc(Br)ccc1CC1(CBr)CCOC1C1CC1
InChIInChI=1S/C15H17Br2ClO/c16-9-15(5-6-19-14(15)10-1-2-10)8-11-3-4-12(17)7-13(11)18/h3-4,7,10,14H,1-2,5-6,8-9H2
InChIKeyYTLZMUMTDQQMMN-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.23
Rot. Bonds4

About 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane

3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane (PubChem CID 113471676) has the molecular formula C15H17Br2ClO and a molecular weight of 408.56 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane
PubChem CID113471676
Molecular FormulaC15H17Br2ClO
Molecular Weight408.56 g/mol
Exact Mass405.93
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane
SMILESClc1cc(Br)ccc1CC1(CBr)CCOC1C1CC1
InChIInChI=1S/C15H17Br2ClO/c16-9-15(5-6-19-14(15)10-1-2-10)8-11-3-4-12(17)7-13(11)18/h3-4,7,10,14H,1-2,5-6,8-9H2
InChIKeyYTLZMUMTDQQMMN-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.23
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

3-(bromomethyl)-2-cyclopropyl-3-[(2,3-dichlorophenyl)methyl]oxolane
CID 107310849
[3-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 106869658
[3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine
CID 114534026
[3-[(5-bromo-2-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanol
CID 104510431
N-[[2-cyclopropyl-3-[(2,4-dichlorophenyl)methyl]oxolan-3-yl]methyl]ethanamine
CID 104509663
[3-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanol
CID 104510390
3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane
CID 104510783
1-[3-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]-N-methylmethanamine
CID 114858962
3-(bromomethyl)-3-(cyclopentylmethyl)-2-cyclopropyloxolane
CID 104510698
[3-[(3-bromophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 113420831
3-(bromomethyl)-2-cyclopropyl-3-(2-phenoxyethyl)oxolane
CID 104510672
N-[[3-[(4-bromophenyl)methyl]-2-cyclopropyloxolan-3-yl]methyl]cyclopropanamine
CID 104509960

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane (CID 113471676) is 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane is Clc1cc(Br)ccc1CC1(CBr)CCOC1C1CC1.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane?
The InChIKey is YTLZMUMTDQQMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2ClO/c16-9-15(5-6-19-14(15)10-1-2-10)8-11-3-4-12(17)7-13(11)18/h3-4,7,10,14H,1-2,5-6,8-9H2.
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane?
3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane has a molecular weight of 408.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane is sourced from PubChem (CID 113471676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).