2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran

C14H14BrClO — CID 79084046

IUPAC2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran
SMILESCCc1ccc(C(Cl)Cc2ccc(Br)cc2)o1
InChIInChI=1S/C14H14BrClO/c1-2-12-7-8-14(17-12)13(16)9-10-3-5-11(15)6-4-10/h3-8,13H,2,9H2,1H3
InChIKeySDAJQIWXNZODBY-UHFFFAOYSA-N
MW313.62 g/mol
LogP5.13
Rot. Bonds4

About 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran

2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran (PubChem CID 79084046) has the molecular formula C14H14BrClO and a molecular weight of 313.62 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran
PubChem CID79084046
Molecular FormulaC14H14BrClO
Molecular Weight313.62 g/mol
Exact Mass311.99
IUPAC Name2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran
SMILESCCc1ccc(C(Cl)Cc2ccc(Br)cc2)o1
InChIInChI=1S/C14H14BrClO/c1-2-12-7-8-14(17-12)13(16)9-10-3-5-11(15)6-4-10/h3-8,13H,2,9H2,1H3
InChIKeySDAJQIWXNZODBY-UHFFFAOYSA-N
XLogP5.13
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.62
LogP ≤ 55.13
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-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran?
The IUPAC name of 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran (CID 79084046) is 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran.
What is the SMILES notation for 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran?
The canonical SMILES for 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran is CCc1ccc(C(Cl)Cc2ccc(Br)cc2)o1.
What is the InChIKey of 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran?
The InChIKey is SDAJQIWXNZODBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClO/c1-2-12-7-8-14(17-12)13(16)9-10-3-5-11(15)6-4-10/h3-8,13H,2,9H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran?
2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran has a molecular weight of 313.62 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-1-chloroethyl]-5-ethylfuran is sourced from PubChem (CID 79084046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).