3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene

C13H11Br2ClS — CID 79432265

IUPAC3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
SMILESClc1cccc(C(CBr)Cc2sccc2Br)c1
InChIInChI=1S/C13H11Br2ClS/c14-8-10(7-13-12(15)4-5-17-13)9-2-1-3-11(16)6-9/h1-6,10H,7-8H2
InChIKeyYVCUTDAQAGXNPY-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.89
Rot. Bonds4

About 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene

3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene (PubChem CID 79432265) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
PubChem CID79432265
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
SMILESClc1cccc(C(CBr)Cc2sccc2Br)c1
InChIInChI=1S/C13H11Br2ClS/c14-8-10(7-13-12(15)4-5-17-13)9-2-1-3-11(16)6-9/h1-6,10H,7-8H2
InChIKeyYVCUTDAQAGXNPY-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

3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)-N-methylpropan-1-amine
CID 79442587
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)-N-ethylpropan-1-amine
CID 79443317
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid
CID 79440338
2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene
CID 79430000
3-(3-bromothiophen-2-yl)-2-(3-methylphenyl)propan-1-amine
CID 79416744
1-[3-bromo-2-(3-chlorophenyl)propyl]-2,3-dichlorobenzene
CID 107310833
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 79432003
1-[3-bromo-2-(3-chlorophenyl)propyl]-3,5-difluorobenzene
CID 105410987
1-(3-bromothiophen-2-yl)-3-(3-chlorophenyl)-N-ethylpropan-2-amine
CID 63412081
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene
CID 79432715
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-2-amine
CID 113297998
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 63456654

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene?
The IUPAC name of 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene (CID 79432265) is 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene.
What is the SMILES notation for 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene?
The canonical SMILES for 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene is Clc1cccc(C(CBr)Cc2sccc2Br)c1.
What is the InChIKey of 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene?
The InChIKey is YVCUTDAQAGXNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c14-8-10(7-13-12(15)4-5-17-13)9-2-1-3-11(16)6-9/h1-6,10H,7-8H2.
What are the key properties of 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene?
3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene 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 3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene is sourced from PubChem (CID 79432265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).