3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan

C16H19BrO — CID 66259979

IUPAC3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan
SMILESCCC(C)(C)c1ccc(C(Br)c2ccoc2)cc1
InChIInChI=1S/C16H19BrO/c1-4-16(2,3)14-7-5-12(6-8-14)15(17)13-9-10-18-11-13/h5-11,15H,4H2,1-3H3
InChIKeyUSGWCDGDCYXCOU-UHFFFAOYSA-N
MW307.23 g/mol
LogP5.45
Rot. Bonds4

About 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan

3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan (PubChem CID 66259979) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan.

Molecular Properties

Compound Name3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan
PubChem CID66259979
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan
SMILESCCC(C)(C)c1ccc(C(Br)c2ccoc2)cc1
InChIInChI=1S/C16H19BrO/c1-4-16(2,3)14-7-5-12(6-8-14)15(17)13-9-10-18-11-13/h5-11,15H,4H2,1-3H3
InChIKeyUSGWCDGDCYXCOU-UHFFFAOYSA-N
XLogP5.45
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.23
LogP ≤ 55.45
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-[4-(2-methylbutan-2-yl)phenyl]methyl]furan?
The IUPAC name of 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan (CID 66259979) is 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan.
What is the SMILES notation for 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan?
The canonical SMILES for 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan is CCC(C)(C)c1ccc(C(Br)c2ccoc2)cc1.
What is the InChIKey of 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan?
The InChIKey is USGWCDGDCYXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO/c1-4-16(2,3)14-7-5-12(6-8-14)15(17)13-9-10-18-11-13/h5-11,15H,4H2,1-3H3.
What are the key properties of 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan?
3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan has a molecular weight of 307.23 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan is sourced from PubChem (CID 66259979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).