3-bromo-4,4,4-trifluorobutan-1-ol

C4H6BrF3O — CID 56989405

IUPAC3-bromo-4,4,4-trifluorobutan-1-ol
SMILESOCCC(Br)C(F)(F)F
InChIInChI=1S/C4H6BrF3O/c5-3(1-2-9)4(6,7)8/h3,9H,1-2H2
InChIKeyGCEVPGZANGJYKJ-UHFFFAOYSA-N
MW206.99 g/mol
LogP1.69
Rot. Bonds2

About 3-bromo-4,4,4-trifluorobutan-1-ol

3-bromo-4,4,4-trifluorobutan-1-ol (PubChem CID 56989405) has the molecular formula C4H6BrF3O and a molecular weight of 206.99 g/mol. Its IUPAC name is 3-bromo-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name3-bromo-4,4,4-trifluorobutan-1-ol
PubChem CID56989405
Molecular FormulaC4H6BrF3O
Molecular Weight206.99 g/mol
Exact Mass205.96
IUPAC Name3-bromo-4,4,4-trifluorobutan-1-ol
SMILESOCCC(Br)C(F)(F)F
InChIInChI=1S/C4H6BrF3O/c5-3(1-2-9)4(6,7)8/h3,9H,1-2H2
InChIKeyGCEVPGZANGJYKJ-UHFFFAOYSA-N
XLogP1.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 51.69
H-Bond Donors ≤ 51
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-bromo-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 3-bromo-4,4,4-trifluorobutan-1-ol (CID 56989405) is 3-bromo-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 3-bromo-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 3-bromo-4,4,4-trifluorobutan-1-ol is OCCC(Br)C(F)(F)F.
What is the InChIKey of 3-bromo-4,4,4-trifluorobutan-1-ol?
The InChIKey is GCEVPGZANGJYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF3O/c5-3(1-2-9)4(6,7)8/h3,9H,1-2H2.
What are the key properties of 3-bromo-4,4,4-trifluorobutan-1-ol?
3-bromo-4,4,4-trifluorobutan-1-ol has a molecular weight of 206.99 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 56989405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).