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

C14H13BrClFS — CID 66035034

IUPAC3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
SMILESFc1ccc(CC(CCl)Cc2sccc2Br)cc1
InChIInChI=1S/C14H13BrClFS/c15-13-5-6-18-14(13)8-11(9-16)7-10-1-3-12(17)4-2-10/h1-6,11H,7-9H2
InChIKeyJMXMMNMZQJBLAR-UHFFFAOYSA-N
MW347.68 g/mol
LogP5.29
Rot. Bonds5

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

3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene (PubChem CID 66035034) has the molecular formula C14H13BrClFS and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
PubChem CID66035034
Molecular FormulaC14H13BrClFS
Molecular Weight347.68 g/mol
Exact Mass345.96
IUPAC Name3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
SMILESFc1ccc(CC(CCl)Cc2sccc2Br)cc1
InChIInChI=1S/C14H13BrClFS/c15-13-5-6-18-14(13)8-11(9-16)7-10-1-3-12(17)4-2-10/h1-6,11H,7-9H2
InChIKeyJMXMMNMZQJBLAR-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.68
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)propan-1-ol
CID 66058825
3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene
CID 79438641
1-(3-bromothiophen-2-yl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 62601306
1-(3-bromothiophen-2-yl)-N-ethyl-3-(4-fluorophenyl)propan-2-amine
CID 62602453
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
CID 66042276
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63521712
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine
CID 63523324
2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
CID 66035027
2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 62516456
3-bromo-2-[2-(chloromethyl)-3-methylbutyl]thiophene
CID 66035672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene?
The IUPAC name of 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene (CID 66035034) is 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene.
What is the SMILES notation for 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene?
The canonical SMILES for 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene is Fc1ccc(CC(CCl)Cc2sccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene?
The InChIKey is JMXMMNMZQJBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFS/c15-13-5-6-18-14(13)8-11(9-16)7-10-1-3-12(17)4-2-10/h1-6,11H,7-9H2.
What are the key properties of 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene?
3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene has a molecular weight of 347.68 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene is sourced from PubChem (CID 66035034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).