4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene

C5H5Br2F3 — CID 151634053

IUPAC4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCC(=CC(Br)Br)C(F)(F)F
InChIInChI=1S/C5H5Br2F3/c1-3(2-4(6)7)5(8,9)10/h2,4H,1H3
InChIKeyQRDAGWSIKYEPIQ-UHFFFAOYSA-N
MW281.90 g/mol
LogP3.61
Rot. Bonds1

About 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene

4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 151634053) has the molecular formula C5H5Br2F3 and a molecular weight of 281.90 g/mol. Its IUPAC name is 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound Name4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID151634053
Molecular FormulaC5H5Br2F3
Molecular Weight281.90 g/mol
Exact Mass279.87
IUPAC Name4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCC(=CC(Br)Br)C(F)(F)F
InChIInChI=1S/C5H5Br2F3/c1-3(2-4(6)7)5(8,9)10/h2,4H,1H3
InChIKeyQRDAGWSIKYEPIQ-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.90
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,5-diene
CID 90261567
4-bromo-1,1,1-trifluoro-2-methylbut-2-ene
CID 54541148
(2E,4Z)-1,1,1,7,7,7-hexafluoro-2,4,6-trimethylhepta-2,4-diene
CID 143161376
(Z)-1,1,1-trifluoro-2-methylpent-2-ene
CID 58901116
(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-amine
CID 130203930
1,1,1,2,5,5,5-heptafluoro-4-methylpent-2-ene
CID 71429326
(2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene
CID 146756954
1,1,1-trifluoro-2-methylhex-2-ene
CID 54402325
(Z)-4-ethyl-1,1,1,2-tetrafluorohex-2-ene
CID 167317158
N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine
CID 126510662
(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-ol
CID 143407155
(E)-7,7,7-trifluoro-N,6-dimethylhept-5-en-2-amine
CID 121451131

Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene (CID 151634053) is 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene is CC(=CC(Br)Br)C(F)(F)F.
What is the InChIKey of 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is QRDAGWSIKYEPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2F3/c1-3(2-4(6)7)5(8,9)10/h2,4H,1H3.
What are the key properties of 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene?
4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 281.90 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-1,1,1-trifluoro-2-methylbut-2-ene is sourced from PubChem (CID 151634053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).