3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene

C13H11BrClFS — CID 79438641

IUPAC3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene
SMILESFc1ccc(C(CCl)Cc2sccc2Br)cc1
InChIInChI=1S/C13H11BrClFS/c14-12-5-6-17-13(12)7-10(8-15)9-1-3-11(16)4-2-9/h1-6,10H,7-8H2
InChIKeyUOOCVMIIMQKKDB-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.21
Rot. Bonds4

About 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene

3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene (PubChem CID 79438641) has the molecular formula C13H11BrClFS and a molecular weight of 333.65 g/mol. Its IUPAC name is 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene
PubChem CID79438641
Molecular FormulaC13H11BrClFS
Molecular Weight333.65 g/mol
Exact Mass331.94
IUPAC Name3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene
SMILESFc1ccc(C(CCl)Cc2sccc2Br)cc1
InChIInChI=1S/C13H11BrClFS/c14-12-5-6-17-13(12)7-10(8-15)9-1-3-11(16)4-2-9/h1-6,10H,7-8H2
InChIKeyUOOCVMIIMQKKDB-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 55.21
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-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
CID 66035034
3-bromo-2-[2-(chloromethyl)-3-methylbutyl]thiophene
CID 66035672
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
2-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)propan-1-ol
CID 66058825
1-(3-bromothiophen-2-yl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 62601306
N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 79432398
1-(3-bromothiophen-2-yl)-N-ethyl-3-(4-fluorophenyl)propan-2-amine
CID 62602453
2-(3-bromothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 114025057
2-(3-bromothiophen-2-yl)-1-(2-chloro-4-fluorophenyl)ethanol
CID 62944185
3-bromo-5-[3-chloro-2-(4-fluorophenyl)propyl]pyridine
CID 113456105
3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
CID 79432265
N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-4-fluoroaniline
CID 63456509

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene?
The IUPAC name of 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene (CID 79438641) is 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene.
What is the SMILES notation for 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene?
The canonical SMILES for 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene is Fc1ccc(C(CCl)Cc2sccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene?
The InChIKey is UOOCVMIIMQKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFS/c14-12-5-6-17-13(12)7-10(8-15)9-1-3-11(16)4-2-9/h1-6,10H,7-8H2.
What are the key properties of 3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene?
3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene has a molecular weight of 333.65 g/mol, XLogP of 5.21, 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-chloro-2-(4-fluorophenyl)propyl]thiophene is sourced from PubChem (CID 79438641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).