2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane

C15H20BrClO — CID 66042689

IUPAC2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane
SMILESClc1ccc(CC(CBr)CCC2CCCO2)cc1
InChIInChI=1S/C15H20BrClO/c16-11-13(5-8-15-2-1-9-18-15)10-12-3-6-14(17)7-4-12/h3-4,6-7,13,15H,1-2,5,8-11H2
InChIKeyAROMHKSHXPCGCH-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.85
Rot. Bonds6

About 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane

2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane (PubChem CID 66042689) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane
PubChem CID66042689
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane
SMILESClc1ccc(CC(CBr)CCC2CCCO2)cc1
InChIInChI=1S/C15H20BrClO/c16-11-13(5-8-15-2-1-9-18-15)10-12-3-6-14(17)7-4-12/h3-4,6-7,13,15H,1-2,5,8-11H2
InChIKeyAROMHKSHXPCGCH-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.85
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-[4-(bromomethyl)-5-(4-fluorophenyl)pentyl]oxolane
CID 66042483
1-(4-chlorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951355
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)butan-1-ol
CID 66060580
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103
2-[(4-fluorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
CID 65166335
2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
CID 65166180
1-(4-chlorophenyl)-3-(oxan-2-yl)propan-2-amine
CID 113391539
N-methyl-4-(oxolan-2-yl)-1-(4-propan-2-ylphenyl)butan-2-amine
CID 115844160
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
4-(oxolan-2-yl)-1-phenylbutan-2-ol
CID 65162186
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane?
The IUPAC name of 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane (CID 66042689) is 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane.
What is the SMILES notation for 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane?
The canonical SMILES for 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane is Clc1ccc(CC(CBr)CCC2CCCO2)cc1.
What is the InChIKey of 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane?
The InChIKey is AROMHKSHXPCGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c16-11-13(5-8-15-2-1-9-18-15)10-12-3-6-14(17)7-4-12/h3-4,6-7,13,15H,1-2,5,8-11H2.
What are the key properties of 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane?
2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane has a molecular weight of 331.68 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane is sourced from PubChem (CID 66042689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).