3-bromo-2-(3-chloro-3-phenylpropyl)furan

C13H12BrClO — CID 64507785

IUPAC3-bromo-2-(3-chloro-3-phenylpropyl)furan
SMILESClC(CCc1occc1Br)c1ccccc1
InChIInChI=1S/C13H12BrClO/c14-11-8-9-16-13(11)7-6-12(15)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2
InChIKeySBBWCEZCWQWYGB-UHFFFAOYSA-N
MW299.59 g/mol
LogP4.95
Rot. Bonds4

About 3-bromo-2-(3-chloro-3-phenylpropyl)furan

3-bromo-2-(3-chloro-3-phenylpropyl)furan (PubChem CID 64507785) has the molecular formula C13H12BrClO and a molecular weight of 299.59 g/mol. Its IUPAC name is 3-bromo-2-(3-chloro-3-phenylpropyl)furan.

Molecular Properties

Compound Name3-bromo-2-(3-chloro-3-phenylpropyl)furan
PubChem CID64507785
Molecular FormulaC13H12BrClO
Molecular Weight299.59 g/mol
Exact Mass297.98
IUPAC Name3-bromo-2-(3-chloro-3-phenylpropyl)furan
SMILESClC(CCc1occc1Br)c1ccccc1
InChIInChI=1S/C13H12BrClO/c14-11-8-9-16-13(11)7-6-12(15)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2
InChIKeySBBWCEZCWQWYGB-UHFFFAOYSA-N
XLogP4.95
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-chloro-3-phenylpropyl)furan?
The IUPAC name of 3-bromo-2-(3-chloro-3-phenylpropyl)furan (CID 64507785) is 3-bromo-2-(3-chloro-3-phenylpropyl)furan.
What is the SMILES notation for 3-bromo-2-(3-chloro-3-phenylpropyl)furan?
The canonical SMILES for 3-bromo-2-(3-chloro-3-phenylpropyl)furan is ClC(CCc1occc1Br)c1ccccc1.
What is the InChIKey of 3-bromo-2-(3-chloro-3-phenylpropyl)furan?
The InChIKey is SBBWCEZCWQWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO/c14-11-8-9-16-13(11)7-6-12(15)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2.
What are the key properties of 3-bromo-2-(3-chloro-3-phenylpropyl)furan?
3-bromo-2-(3-chloro-3-phenylpropyl)furan has a molecular weight of 299.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-chloro-3-phenylpropyl)furan is sourced from PubChem (CID 64507785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).