2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene

C13H11Br2ClS — CID 79434777

IUPAC2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene
SMILESClc1ccc(CC(CBr)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H11Br2ClS/c14-8-10(7-12-5-6-13(16)17-12)9-1-3-11(15)4-2-9/h1-6,10H,7-8H2
InChIKeyCFUZEKDPXWXDOH-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.89
Rot. Bonds4

About 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene

2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene (PubChem CID 79434777) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene
PubChem CID79434777
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene
SMILESClc1ccc(CC(CBr)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H11Br2ClS/c14-8-10(7-12-5-6-13(16)17-12)9-1-3-11(15)4-2-9/h1-6,10H,7-8H2
InChIKeyCFUZEKDPXWXDOH-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.89
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

1-(4-bromophenyl)-2-(5-chlorothiophen-2-yl)ethanol
CID 62607206
2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene
CID 79430000
2-[3-bromo-2-(4-chlorophenyl)propyl]-5-ethylthiophene
CID 79434857
2-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]thiophene
CID 79435351
N-[1-(4-bromophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 63411936
2-bromo-5-(3-bromo-2-phenylpropyl)thiophene
CID 66043259
2-(4-bromophenyl)-3-(5-bromothiophen-2-yl)propan-1-ol
CID 79437810
1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene
CID 112654920
3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
CID 79436514
[2-(5-chlorothiophen-2-yl)-1-(3,5-dibromophenyl)ethyl]hydrazine
CID 107978997
1-(5-bromo-2-chlorophenyl)-2-(5-chlorothiophen-2-yl)ethanamine
CID 115841430
1-(4-bromo-2-chlorophenyl)-2-(5-chlorothiophen-2-yl)ethanamine
CID 115841576

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene?
The IUPAC name of 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene (CID 79434777) is 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene.
What is the SMILES notation for 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene?
The canonical SMILES for 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene is Clc1ccc(CC(CBr)c2ccc(Br)cc2)s1.
What is the InChIKey of 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene?
The InChIKey is CFUZEKDPXWXDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c14-8-10(7-12-5-6-13(16)17-12)9-1-3-11(15)4-2-9/h1-6,10H,7-8H2.
What are the key properties of 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene?
2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene has a molecular weight of 394.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene is sourced from PubChem (CID 79434777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).