2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene

C9H9Br2F3S — CID 79991805

IUPAC2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene
SMILESCc1cc(C(Br)CCC(F)(F)F)sc1Br
InChIInChI=1S/C9H9Br2F3S/c1-5-4-7(15-8(5)11)6(10)2-3-9(12,13)14/h4,6H,2-3H2,1H3
InChIKeyLUQQMHKMKNVYCH-UHFFFAOYSA-N
MW366.04 g/mol
LogP5.60
Rot. Bonds3

About 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene

2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene (PubChem CID 79991805) has the molecular formula C9H9Br2F3S and a molecular weight of 366.04 g/mol. Its IUPAC name is 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene
PubChem CID79991805
Molecular FormulaC9H9Br2F3S
Molecular Weight366.04 g/mol
Exact Mass363.87
IUPAC Name2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene
SMILESCc1cc(C(Br)CCC(F)(F)F)sc1Br
InChIInChI=1S/C9H9Br2F3S/c1-5-4-7(15-8(5)11)6(10)2-3-9(12,13)14/h4,6H,2-3H2,1H3
InChIKeyLUQQMHKMKNVYCH-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.04
LogP ≤ 55.60
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

2-bromo-5-(1-bromo-4-methylpentyl)-3-methylthiophene
CID 79991383
[1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]hydrazine
CID 105313942
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 79992190
1-(5-bromo-4-methylthiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 79990885
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303559
2-bromo-5-(1-bromo-2-methylsulfonylethyl)-3-methylthiophene
CID 79991912
2-bromo-5-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylthiophene
CID 79996862
5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene
CID 79989117
[1-(5-bromo-4-methylthiophen-2-yl)-4,4-dimethylpentyl]hydrazine
CID 105300069
2,3-dibromo-5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]thiophene
CID 80534570
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 115849742
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 79991335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene?
The IUPAC name of 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene (CID 79991805) is 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene?
The canonical SMILES for 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene is Cc1cc(C(Br)CCC(F)(F)F)sc1Br.
What is the InChIKey of 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene?
The InChIKey is LUQQMHKMKNVYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F3S/c1-5-4-7(15-8(5)11)6(10)2-3-9(12,13)14/h4,6H,2-3H2,1H3.
What are the key properties of 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene?
2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene has a molecular weight of 366.04 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene is sourced from PubChem (CID 79991805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).