2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran

C13H12BrClO2 — CID 106689052

IUPAC2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran
SMILESCCOc1ccc(C(Br)c2ccc(Cl)o2)cc1
InChIInChI=1S/C13H12BrClO2/c1-2-16-10-5-3-9(4-6-10)13(14)11-7-8-12(15)17-11/h3-8,13H,2H2,1H3
InChIKeyNNRPSNLNIFMKDK-UHFFFAOYSA-N
MW315.59 g/mol
LogP4.82
Rot. Bonds4

About 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran

2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran (PubChem CID 106689052) has the molecular formula C13H12BrClO2 and a molecular weight of 315.59 g/mol. Its IUPAC name is 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran.

Molecular Properties

Compound Name2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran
PubChem CID106689052
Molecular FormulaC13H12BrClO2
Molecular Weight315.59 g/mol
Exact Mass313.97
IUPAC Name2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran
SMILESCCOc1ccc(C(Br)c2ccc(Cl)o2)cc1
InChIInChI=1S/C13H12BrClO2/c1-2-16-10-5-3-9(4-6-10)13(14)11-7-8-12(15)17-11/h3-8,13H,2H2,1H3
InChIKeyNNRPSNLNIFMKDK-UHFFFAOYSA-N
XLogP4.82
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-bromophenyl)methyl]-5-chlorofuran
CID 106689046
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058
(1S)-N-[(5-chlorofuran-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 93317247
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
CID 63442944
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
2-chloro-5-[chloro-(3,4-diethoxyphenyl)methyl]furan
CID 106688988
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
(3-bromo-4-ethoxyphenyl)-(5-chlorofuran-2-yl)methanamine
CID 106684609

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran?
The IUPAC name of 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran (CID 106689052) is 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran.
What is the SMILES notation for 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran?
The canonical SMILES for 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran is CCOc1ccc(C(Br)c2ccc(Cl)o2)cc1.
What is the InChIKey of 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran?
The InChIKey is NNRPSNLNIFMKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2/c1-2-16-10-5-3-9(4-6-10)13(14)11-7-8-12(15)17-11/h3-8,13H,2H2,1H3.
What are the key properties of 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran?
2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran has a molecular weight of 315.59 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran is sourced from PubChem (CID 106689052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).