2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan

C15H16BrClO — CID 106855489

IUPAC2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan
SMILESCC(C)(C)c1ccc(C(Cl)c2ccoc2Br)cc1
InChIInChI=1S/C15H16BrClO/c1-15(2,3)11-6-4-10(5-7-11)13(17)12-8-9-18-14(12)16/h4-9,13H,1-3H3
InChIKeyUZWHFRLWFBZPQN-UHFFFAOYSA-N
MW327.65 g/mol
LogP5.67
Rot. Bonds2

About 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan

2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan (PubChem CID 106855489) has the molecular formula C15H16BrClO and a molecular weight of 327.65 g/mol. Its IUPAC name is 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan.

Molecular Properties

Compound Name2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan
PubChem CID106855489
Molecular FormulaC15H16BrClO
Molecular Weight327.65 g/mol
Exact Mass326.01
IUPAC Name2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan
SMILESCC(C)(C)c1ccc(C(Cl)c2ccoc2Br)cc1
InChIInChI=1S/C15H16BrClO/c1-15(2,3)11-6-4-10(5-7-11)13(17)12-8-9-18-14(12)16/h4-9,13H,1-3H3
InChIKeyUZWHFRLWFBZPQN-UHFFFAOYSA-N
XLogP5.67
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.65
LogP ≤ 55.67
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 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan?
The IUPAC name of 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan (CID 106855489) is 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan.
What is the SMILES notation for 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan?
The canonical SMILES for 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan is CC(C)(C)c1ccc(C(Cl)c2ccoc2Br)cc1.
What is the InChIKey of 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan?
The InChIKey is UZWHFRLWFBZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClO/c1-15(2,3)11-6-4-10(5-7-11)13(17)12-8-9-18-14(12)16/h4-9,13H,1-3H3.
What are the key properties of 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan?
2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan has a molecular weight of 327.65 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan is sourced from PubChem (CID 106855489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).