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

C13H16BrClO — CID 79431236

IUPAC2-[2-(3-bromophenyl)-3-chloropropyl]oxolane
SMILESClCC(CC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrClO/c14-12-4-1-3-10(7-12)11(9-15)8-13-5-2-6-16-13/h1,3-4,7,11,13H,2,5-6,8-9H2
InChIKeyKGWGFPMMYDQRIP-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.34
Rot. Bonds4

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

2-[2-(3-bromophenyl)-3-chloropropyl]oxolane (PubChem CID 79431236) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-3-chloropropyl]oxolane
PubChem CID79431236
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name2-[2-(3-bromophenyl)-3-chloropropyl]oxolane
SMILESClCC(CC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrClO/c14-12-4-1-3-10(7-12)11(9-15)8-13-5-2-6-16-13/h1,3-4,7,11,13H,2,5-6,8-9H2
InChIKeyKGWGFPMMYDQRIP-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.34
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)methyl]-3-chloropropyl]oxolane
CID 66048360
2-(3-chlorophenyl)-3-(oxolan-2-yl)propan-1-amine
CID 79443640
1-(3-bromophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161913
2-(3-chlorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 79443477
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanol
CID 110898632
1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54949073
[2-(3-bromophenyl)-3-chloropropyl]-trimethylsilane
CID 106324242
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
1-(3-bromophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanol
CID 110902060
2-[3-bromo-2-(2-bromophenyl)propyl]oxolane
CID 79454797
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66049471
2-[3-(2-bromophenyl)-4-chlorobutyl]oxolane
CID 79454250

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane?
The IUPAC name of 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane (CID 79431236) is 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane.
What is the SMILES notation for 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane?
The canonical SMILES for 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane is ClCC(CC1CCCO1)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane?
The InChIKey is KGWGFPMMYDQRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c14-12-4-1-3-10(7-12)11(9-15)8-13-5-2-6-16-13/h1,3-4,7,11,13H,2,5-6,8-9H2.
What are the key properties of 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane?
2-[2-(3-bromophenyl)-3-chloropropyl]oxolane has a molecular weight of 303.63 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-3-chloropropyl]oxolane is sourced from PubChem (CID 79431236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).