4-bromo-4,4-difluorobutan-1-ol

C4H7BrF2O — CID 2736272

IUPAC4-bromo-4,4-difluorobutan-1-ol
SMILESOCCCC(F)(F)Br
InChIInChI=1S/C4H7BrF2O/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKeyYMVXWKFHZLGKAX-UHFFFAOYSA-N
MW189.00 g/mol
LogP1.75
Rot. Bonds3

About 4-bromo-4,4-difluorobutan-1-ol

4-bromo-4,4-difluorobutan-1-ol (PubChem CID 2736272) has the molecular formula C4H7BrF2O and a molecular weight of 189.00 g/mol. Its IUPAC name is 4-bromo-4,4-difluorobutan-1-ol.

Molecular Properties

Compound Name4-bromo-4,4-difluorobutan-1-ol
PubChem CID2736272
Molecular FormulaC4H7BrF2O
Molecular Weight189.00 g/mol
Exact Mass187.96
IUPAC Name4-bromo-4,4-difluorobutan-1-ol
SMILESOCCCC(F)(F)Br
InChIInChI=1S/C4H7BrF2O/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKeyYMVXWKFHZLGKAX-UHFFFAOYSA-N
XLogP1.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.00
LogP ≤ 51.75
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 4-bromo-4,4-difluorobutan-1-ol?
The IUPAC name of 4-bromo-4,4-difluorobutan-1-ol (CID 2736272) is 4-bromo-4,4-difluorobutan-1-ol.
What is the SMILES notation for 4-bromo-4,4-difluorobutan-1-ol?
The canonical SMILES for 4-bromo-4,4-difluorobutan-1-ol is OCCCC(F)(F)Br.
What is the InChIKey of 4-bromo-4,4-difluorobutan-1-ol?
The InChIKey is YMVXWKFHZLGKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrF2O/c5-4(6,7)2-1-3-8/h8H,1-3H2.
What are the key properties of 4-bromo-4,4-difluorobutan-1-ol?
4-bromo-4,4-difluorobutan-1-ol has a molecular weight of 189.00 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,4-difluorobutan-1-ol is sourced from PubChem (CID 2736272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).