1-bromo-1,1-difluoro-2-methylbutan-2-ol

C5H9BrF2O — CID 107139992

IUPAC1-bromo-1,1-difluoro-2-methylbutan-2-ol
SMILESCCC(C)(O)C(F)(F)Br
InChIInChI=1S/C5H9BrF2O/c1-3-4(2,9)5(6,7)8/h9H,3H2,1-2H3
InChIKeyVPIRBOIIGPFXAT-UHFFFAOYSA-N
MW203.03 g/mol
LogP2.14
Rot. Bonds2

About 1-bromo-1,1-difluoro-2-methylbutan-2-ol

1-bromo-1,1-difluoro-2-methylbutan-2-ol (PubChem CID 107139992) has the molecular formula C5H9BrF2O and a molecular weight of 203.03 g/mol. Its IUPAC name is 1-bromo-1,1-difluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-bromo-1,1-difluoro-2-methylbutan-2-ol
PubChem CID107139992
Molecular FormulaC5H9BrF2O
Molecular Weight203.03 g/mol
Exact Mass201.98
IUPAC Name1-bromo-1,1-difluoro-2-methylbutan-2-ol
SMILESCCC(C)(O)C(F)(F)Br
InChIInChI=1S/C5H9BrF2O/c1-3-4(2,9)5(6,7)8/h9H,3H2,1-2H3
InChIKeyVPIRBOIIGPFXAT-UHFFFAOYSA-N
XLogP2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 107140438
1-bromo-1,1-difluoro-2-methylnonan-2-ol
CID 107140562
(3R)-2,3-dimethylpentane-2,3-diol
CID 118219388
2-methylbutan-2-ol;1,1,2-tribromoethanol
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(2R)-1-bromo-2-chloro-1,1,2-trifluorobutane
CID 95757021
1,1,1,2,2,3,3-heptafluoro-4-methylheptan-4-ol
CID 150244186
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CID 143329956
1,2,2-tribromobutane-1,1-diol
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(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962
6,6,6-trifluoro-3-methylhexan-3-ol
CID 64565342
3-methyl-3-(trifluoromethylsulfonyl)pentane
CID 88539345

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-difluoro-2-methylbutan-2-ol?
The IUPAC name of 1-bromo-1,1-difluoro-2-methylbutan-2-ol (CID 107139992) is 1-bromo-1,1-difluoro-2-methylbutan-2-ol.
What is the SMILES notation for 1-bromo-1,1-difluoro-2-methylbutan-2-ol?
The canonical SMILES for 1-bromo-1,1-difluoro-2-methylbutan-2-ol is CCC(C)(O)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1-difluoro-2-methylbutan-2-ol?
The InChIKey is VPIRBOIIGPFXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrF2O/c1-3-4(2,9)5(6,7)8/h9H,3H2,1-2H3.
What are the key properties of 1-bromo-1,1-difluoro-2-methylbutan-2-ol?
1-bromo-1,1-difluoro-2-methylbutan-2-ol has a molecular weight of 203.03 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-difluoro-2-methylbutan-2-ol is sourced from PubChem (CID 107139992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).