2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane

C14H18BrClO — CID 66049471

IUPAC2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
SMILESClCC(Cc1ccccc1Br)CC1CCCO1
InChIInChI=1S/C14H18BrClO/c15-14-6-2-1-4-12(14)8-11(10-16)9-13-5-3-7-17-13/h1-2,4,6,11,13H,3,5,7-10H2
InChIKeyNMXDIZRGPZCENC-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane

2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane (PubChem CID 66049471) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
PubChem CID66049471
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
SMILESClCC(Cc1ccccc1Br)CC1CCCO1
InChIInChI=1S/C14H18BrClO/c15-14-6-2-1-4-12(14)8-11(10-16)9-13-5-3-7-17-13/h1-2,4,6,11,13H,3,5,7-10H2
InChIKeyNMXDIZRGPZCENC-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66048360
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
2-[(2-bromophenyl)methyl]-N-ethyl-5-(oxolan-2-yl)pentan-1-amine
CID 65165923
2-[3-bromo-2-(2-bromophenyl)propyl]oxolane
CID 79454797
2-[3-(2-bromophenyl)-4-chlorobutyl]oxolane
CID 79454250
2-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3-(oxolan-2-yl)propan-1-amine
CID 62550727
2-[4-(2-bromophenyl)-5-chloropentyl]oxolane
CID 79454100
[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane
CID 82945808
2-[2-(3-bromophenyl)-3-chloropropyl]oxolane
CID 79431236
2-[(2-bromophenyl)methyl]-3-(5-methyloxolan-2-yl)propan-1-ol
CID 103142494
(2R)-2-[3-(2-bromophenyl)propylsulfonylmethyl]oxolane
CID 99820888
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
CID 66050801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane?
The IUPAC name of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane (CID 66049471) is 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane?
The canonical SMILES for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane is ClCC(Cc1ccccc1Br)CC1CCCO1.
What is the InChIKey of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane?
The InChIKey is NMXDIZRGPZCENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c15-14-6-2-1-4-12(14)8-11(10-16)9-13-5-3-7-17-13/h1-2,4,6,11,13H,3,5,7-10H2.
What are the key properties of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane?
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane has a molecular weight of 317.65 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane is sourced from PubChem (CID 66049471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).