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

C14H18BrClO — CID 66048360

IUPAC2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane
SMILESClCC(Cc1cccc(Br)c1)CC1CCCO1
InChIInChI=1S/C14H18BrClO/c15-13-4-1-3-11(8-13)7-12(10-16)9-14-5-2-6-17-14/h1,3-4,8,12,14H,2,5-7,9-10H2
InChIKeyVDYJFNTWEGXWJF-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.42
Rot. Bonds5

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

2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane (PubChem CID 66048360) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane
PubChem CID66048360
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane
SMILESClCC(Cc1cccc(Br)c1)CC1CCCO1
InChIInChI=1S/C14H18BrClO/c15-13-4-1-3-11(8-13)7-12(10-16)9-14-5-2-6-17-14/h1,3-4,8,12,14H,2,5-7,9-10H2
InChIKeyVDYJFNTWEGXWJF-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'}

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Related Compounds

2-[2-(3-bromophenyl)-3-chloropropyl]oxolane
CID 79431236
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66049471
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-3-(oxolan-2-yl)propan-1-amine
CID 62550383
2-[(3-fluorophenyl)methyl]-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 62550386
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
3-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63014760
1-bromo-3-(2-chloro-3-cyclopentylpropyl)benzene
CID 63542179
5-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,2-dimethyloxolane
CID 116525233
2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)butan-1-ol
CID 66060580
2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine
CID 62549280
4-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63016306

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane (CID 66048360) is 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane is ClCC(Cc1cccc(Br)c1)CC1CCCO1.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane?
The InChIKey is VDYJFNTWEGXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c15-13-4-1-3-11(8-13)7-12(10-16)9-14-5-2-6-17-14/h1,3-4,8,12,14H,2,5-7,9-10H2.
What are the key properties of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane?
2-[2-[(3-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-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane is sourced from PubChem (CID 66048360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).