1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene

C5H3BrF6 — CID 76545618

IUPAC1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene
SMILESFC(F)(F)C(C=CBr)C(F)(F)F
InChIInChI=1S/C5H3BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h1-3H
InChIKeyHVNSPCLXZVLNBM-UHFFFAOYSA-N
MW256.97 g/mol
LogP3.64
Rot. Bonds1

About 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene

1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene (PubChem CID 76545618) has the molecular formula C5H3BrF6 and a molecular weight of 256.97 g/mol. Its IUPAC name is 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene.

Molecular Properties

Compound Name1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene
PubChem CID76545618
Molecular FormulaC5H3BrF6
Molecular Weight256.97 g/mol
Exact Mass255.93
IUPAC Name1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene
SMILESFC(F)(F)C(C=CBr)C(F)(F)F
InChIInChI=1S/C5H3BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h1-3H
InChIKeyHVNSPCLXZVLNBM-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.97
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene?
The IUPAC name of 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene (CID 76545618) is 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene.
What is the SMILES notation for 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene?
The canonical SMILES for 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene is FC(F)(F)C(C=CBr)C(F)(F)F.
What is the InChIKey of 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene?
The InChIKey is HVNSPCLXZVLNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h1-3H.
What are the key properties of 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene?
1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene has a molecular weight of 256.97 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,4,4-trifluoro-3-(trifluoromethyl)but-1-ene is sourced from PubChem (CID 76545618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).