3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene

C13H10BrClF2S — CID 102835341

IUPAC3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene
SMILESCc1sc(C(Cl)Cc2ccc(F)cc2F)cc1Br
InChIInChI=1S/C13H10BrClF2S/c1-7-10(14)6-13(18-7)11(15)4-8-2-3-9(16)5-12(8)17/h2-3,5-6,11H,4H2,1H3
InChIKeyKUBQXUCEVQCQIH-UHFFFAOYSA-N
MW351.64 g/mol
LogP5.62
Rot. Bonds3

About 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene

3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene (PubChem CID 102835341) has the molecular formula C13H10BrClF2S and a molecular weight of 351.64 g/mol. Its IUPAC name is 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene
PubChem CID102835341
Molecular FormulaC13H10BrClF2S
Molecular Weight351.64 g/mol
Exact Mass349.93
IUPAC Name3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene
SMILESCc1sc(C(Cl)Cc2ccc(F)cc2F)cc1Br
InChIInChI=1S/C13H10BrClF2S/c1-7-10(14)6-13(18-7)11(15)4-8-2-3-9(16)5-12(8)17/h2-3,5-6,11H,4H2,1H3
InChIKeyKUBQXUCEVQCQIH-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.64
LogP ≤ 55.62
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-bromo-5-methylthiophen-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 102829639
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-fluorophenyl)ethanamine
CID 102827158
2-bromo-5-[1-chloro-2-(2-fluorophenyl)ethyl]-3-methylthiophene
CID 79996776
1-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81479380
1-bromo-2-[1-bromo-2-(2,4-difluorophenyl)ethyl]-4-methylbenzene
CID 81116933
1-[2-chloro-2-(2-chloro-3-fluorophenyl)ethyl]-2,4-difluorobenzene
CID 81461552
3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 102827194
2,3-dibromo-5-[1-chloro-2-(2,3-difluorophenyl)ethyl]thiophene
CID 80534257
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 80531040
3-chloro-2-[1-chloro-2-(2,4-difluorophenyl)ethyl]thiophene
CID 80530624
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene (CID 102835341) is 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene is Cc1sc(C(Cl)Cc2ccc(F)cc2F)cc1Br.
What is the InChIKey of 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene?
The InChIKey is KUBQXUCEVQCQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2S/c1-7-10(14)6-13(18-7)11(15)4-8-2-3-9(16)5-12(8)17/h2-3,5-6,11H,4H2,1H3.
What are the key properties of 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene?
3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene has a molecular weight of 351.64 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene is sourced from PubChem (CID 102835341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).