3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene

C8H8BrF3S — CID 121208230

IUPAC3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene
SMILESFC(F)(F)CC(CBr)c1ccsc1
InChIInChI=1S/C8H8BrF3S/c9-4-7(3-8(10,11)12)6-1-2-13-5-6/h1-2,5,7H,3-4H2
InChIKeyNFRSOPRSHRAAKM-UHFFFAOYSA-N
MW273.12 g/mol
LogP4.18
Rot. Bonds3

About 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene

3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene (PubChem CID 121208230) has the molecular formula C8H8BrF3S and a molecular weight of 273.12 g/mol. Its IUPAC name is 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene.

Molecular Properties

Compound Name3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene
PubChem CID121208230
Molecular FormulaC8H8BrF3S
Molecular Weight273.12 g/mol
Exact Mass271.95
IUPAC Name3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene
SMILESFC(F)(F)CC(CBr)c1ccsc1
InChIInChI=1S/C8H8BrF3S/c9-4-7(3-8(10,11)12)6-1-2-13-5-6/h1-2,5,7H,3-4H2
InChIKeyNFRSOPRSHRAAKM-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene?
The IUPAC name of 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene (CID 121208230) is 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene.
What is the SMILES notation for 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene?
The canonical SMILES for 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene is FC(F)(F)CC(CBr)c1ccsc1.
What is the InChIKey of 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene?
The InChIKey is NFRSOPRSHRAAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3S/c9-4-7(3-8(10,11)12)6-1-2-13-5-6/h1-2,5,7H,3-4H2.
What are the key properties of 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene?
3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene has a molecular weight of 273.12 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-4,4,4-trifluorobutan-2-yl)thiophene is sourced from PubChem (CID 121208230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).