4-bromo-1,1,1-trifluoro-3-methylbutane

C5H8BrF3 — CID 2725044

IUPAC4-bromo-1,1,1-trifluoro-3-methylbutane
SMILESCC(CBr)CC(F)(F)F
InChIInChI=1S/C5H8BrF3/c1-4(3-6)2-5(7,8)9/h4H,2-3H2,1H3
InChIKeySFOPGIIIADAOND-UHFFFAOYSA-N
MW205.02 g/mol
LogP2.97
Rot. Bonds2

About 4-bromo-1,1,1-trifluoro-3-methylbutane

4-bromo-1,1,1-trifluoro-3-methylbutane (PubChem CID 2725044) has the molecular formula C5H8BrF3 and a molecular weight of 205.02 g/mol. Its IUPAC name is 4-bromo-1,1,1-trifluoro-3-methylbutane.

Molecular Properties

Compound Name4-bromo-1,1,1-trifluoro-3-methylbutane
PubChem CID2725044
Molecular FormulaC5H8BrF3
Molecular Weight205.02 g/mol
Exact Mass203.98
IUPAC Name4-bromo-1,1,1-trifluoro-3-methylbutane
SMILESCC(CBr)CC(F)(F)F
InChIInChI=1S/C5H8BrF3/c1-4(3-6)2-5(7,8)9/h4H,2-3H2,1H3
InChIKeySFOPGIIIADAOND-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-1,1,1-trifluoro-2,2-dimethylpropane
CID 71656147
4-Bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
CID 2777998
4-Bromo-1,1,1-trifluoro-2-methylbutane
CID 19895484
2-Bromo-1,1,1-trifluoro-3-methylbutane
CID 56604433
3-Bromo-1,1,1-trifluoro-2-methylpropane
CID 71756869
3-Bromo-1,1-difluoro-2-methylpropane
CID 126688663
1-Bromo-3,3-difluoro-2-methylbutane
CID 130731283
4-Bromo-1,1,1-trifluoro-2,2-dimethylbutane
CID 132398671
1,3-Dibromo-1,1-difluoro-2-methylbutane
CID 134917454
1-Bromo-3-fluoro-3-methylbutane
CID 84653289
4-Bromo-1,1-difluoro-3-methylbutane
CID 84660820
4-Bromo-1,1-difluoro-2-methylbutane
CID 84660821

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1,1-trifluoro-3-methylbutane?
The IUPAC name of 4-bromo-1,1,1-trifluoro-3-methylbutane (CID 2725044) is 4-bromo-1,1,1-trifluoro-3-methylbutane.
What is the SMILES notation for 4-bromo-1,1,1-trifluoro-3-methylbutane?
The canonical SMILES for 4-bromo-1,1,1-trifluoro-3-methylbutane is CC(CBr)CC(F)(F)F.
What is the InChIKey of 4-bromo-1,1,1-trifluoro-3-methylbutane?
The InChIKey is SFOPGIIIADAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3/c1-4(3-6)2-5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-1,1,1-trifluoro-3-methylbutane?
4-bromo-1,1,1-trifluoro-3-methylbutane has a molecular weight of 205.02 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,1-trifluoro-3-methylbutane is sourced from PubChem (CID 2725044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).