3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene

C11H15BrF2S — CID 130673620

IUPAC3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C(C)C(C)(F)F)c(C)s1
InChIInChI=1S/C11H15BrF2S/c1-6-5-9(8(3)15-6)10(12)7(2)11(4,13)14/h5,7,10H,1-4H3
InChIKeyRRAYWEQWQMBIQP-UHFFFAOYSA-N
MW297.21 g/mol
LogP5.09
Rot. Bonds3

About 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene

3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene (PubChem CID 130673620) has the molecular formula C11H15BrF2S and a molecular weight of 297.21 g/mol. Its IUPAC name is 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene
PubChem CID130673620
Molecular FormulaC11H15BrF2S
Molecular Weight297.21 g/mol
Exact Mass296.00
IUPAC Name3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C(C)C(C)(F)F)c(C)s1
InChIInChI=1S/C11H15BrF2S/c1-6-5-9(8(3)15-6)10(12)7(2)11(4,13)14/h5,7,10H,1-4H3
InChIKeyRRAYWEQWQMBIQP-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.21
LogP ≤ 55.09
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-(1-bromo-2-methylpropyl)-2,5-dimethylthiophene
CID 61097945
3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene
CID 63440369
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43200476
1-(2,5-dimethylthiophen-3-yl)-2-fluoro-N,2-dimethylpropan-1-amine
CID 130561634
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-2-amine
CID 43200633
3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 63902098
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43730358
4-bromo-2,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43126565
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene?
The IUPAC name of 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene (CID 130673620) is 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene.
What is the SMILES notation for 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene?
The canonical SMILES for 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene is Cc1cc(C(Br)C(C)C(C)(F)F)c(C)s1.
What is the InChIKey of 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene?
The InChIKey is RRAYWEQWQMBIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2S/c1-6-5-9(8(3)15-6)10(12)7(2)11(4,13)14/h5,7,10H,1-4H3.
What are the key properties of 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene?
3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene has a molecular weight of 297.21 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene is sourced from PubChem (CID 130673620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).