2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran

C14H14BrClO — CID 106689774

IUPAC2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran
SMILESCc1ccc(CC(Br)c2ccc(Cl)o2)cc1C
InChIInChI=1S/C14H14BrClO/c1-9-3-4-11(7-10(9)2)8-12(15)13-5-6-14(16)17-13/h3-7,12H,8H2,1-2H3
InChIKeyBRUJWHRWIUXUTG-UHFFFAOYSA-N
MW313.62 g/mol
LogP5.23
Rot. Bonds3

About 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran

2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran (PubChem CID 106689774) has the molecular formula C14H14BrClO and a molecular weight of 313.62 g/mol. Its IUPAC name is 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran.

Molecular Properties

Compound Name2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran
PubChem CID106689774
Molecular FormulaC14H14BrClO
Molecular Weight313.62 g/mol
Exact Mass311.99
IUPAC Name2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran
SMILESCc1ccc(CC(Br)c2ccc(Cl)o2)cc1C
InChIInChI=1S/C14H14BrClO/c1-9-3-4-11(7-10(9)2)8-12(15)13-5-6-14(16)17-13/h3-7,12H,8H2,1-2H3
InChIKeyBRUJWHRWIUXUTG-UHFFFAOYSA-N
XLogP5.23
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.62
LogP ≤ 55.23
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-[1-bromo-2-(4-bromophenyl)ethyl]-5-chlorofuran
CID 106689779
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
CID 63542384
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381
2-bromo-5-[1-bromo-2-(3,4-dichlorophenyl)ethyl]furan
CID 63530606
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396021
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
3-amino-1-(5-chlorofuran-2-yl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 106690431
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran?
The IUPAC name of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran (CID 106689774) is 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran.
What is the SMILES notation for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran?
The canonical SMILES for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran is Cc1ccc(CC(Br)c2ccc(Cl)o2)cc1C.
What is the InChIKey of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran?
The InChIKey is BRUJWHRWIUXUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClO/c1-9-3-4-11(7-10(9)2)8-12(15)13-5-6-14(16)17-13/h3-7,12H,8H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran?
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran has a molecular weight of 313.62 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran is sourced from PubChem (CID 106689774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).