3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene

C9H8Br2ClF3OS — CID 103211471

IUPAC3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene
SMILESFC(F)(F)COCCC(Br)c1cc(Br)c(Cl)s1
InChIInChI=1S/C9H8Br2ClF3OS/c10-5(1-2-16-4-9(13,14)15)7-3-6(11)8(12)17-7/h3,5H,1-2,4H2
InChIKeyQFJVUEJUYMCSAV-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.57
Rot. Bonds5

About 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene

3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene (PubChem CID 103211471) has the molecular formula C9H8Br2ClF3OS and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene
PubChem CID103211471
Molecular FormulaC9H8Br2ClF3OS
Molecular Weight416.48 g/mol
Exact Mass413.83
IUPAC Name3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene
SMILESFC(F)(F)COCCC(Br)c1cc(Br)c(Cl)s1
InChIInChI=1S/C9H8Br2ClF3OS/c10-5(1-2-16-4-9(13,14)15)7-3-6(11)8(12)17-7/h3,5H,1-2,4H2
InChIKeyQFJVUEJUYMCSAV-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103208018
1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103208006
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
CID 103211396
3-bromo-2-chloro-5-(1-chloro-2,2-difluoropropyl)thiophene
CID 130605196
1-(4-bromo-5-chlorothiophen-2-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 102828379
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-chlorothiophene
CID 103514684
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207867
3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
CID 102836863
3-bromo-5-[1-bromo-2-(4-bromophenyl)ethyl]-2-chlorothiophene
CID 102836965
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
3-bromo-5-(1-bromo-2,2-dimethylpropyl)-2-chlorothiophene
CID 102837073
3-bromo-5-[1-bromo-2-(1-methylcyclopropyl)ethyl]-2-chlorothiophene
CID 131002567

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene (CID 103211471) is 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene is FC(F)(F)COCCC(Br)c1cc(Br)c(Cl)s1.
What is the InChIKey of 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene?
The InChIKey is QFJVUEJUYMCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2ClF3OS/c10-5(1-2-16-4-9(13,14)15)7-3-6(11)8(12)17-7/h3,5H,1-2,4H2.
What are the key properties of 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene?
3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene has a molecular weight of 416.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene is sourced from PubChem (CID 103211471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).