(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid

C5H7BrF2O3 — CID 12996364

IUPAC(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid
SMILESO=C(O)[C@@H](O)CC(F)(F)CBr
InChIInChI=1S/C5H7BrF2O3/c6-2-5(7,8)1-3(9)4(10)11/h3,9H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyWWSCNTLMNGRSEV-VKHMYHEASA-N
MW233.01 g/mol
LogP0.85
Rot. Bonds4

About (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid

(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid (PubChem CID 12996364) has the molecular formula C5H7BrF2O3 and a molecular weight of 233.01 g/mol. Its IUPAC name is (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid
PubChem CID12996364
Molecular FormulaC5H7BrF2O3
Molecular Weight233.01 g/mol
Exact Mass231.95
IUPAC Name(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid
SMILESO=C(O)[C@@H](O)CC(F)(F)CBr
InChIInChI=1S/C5H7BrF2O3/c6-2-5(7,8)1-3(9)4(10)11/h3,9H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyWWSCNTLMNGRSEV-VKHMYHEASA-N
XLogP0.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.01
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-dihydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 89157010
(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid
CID 162972821
2,4-dichloro-4,4-difluorobutanoic acid
CID 131101651
2,3-dihydroxypropanoic acid
CID 175601105
CID 54303802
CID 54303802
2-hydroxy-4,4-dimethylpentanoic acid;3-hydroxy-2,2-dimethylpropanoic acid
CID 87194957
(2R)-2-amino-4-hydroxypentanedioic acid
CID 59133640
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
3-hydroxypropane-1,1,3-tricarboxylic acid
CID 150529276
CID 131873477
CID 131873477
alumane;2,3-dihydroxypropanoic acid
CID 173322444
CID 156591905
CID 156591905

Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid?
The IUPAC name of (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid (CID 12996364) is (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid.
What is the SMILES notation for (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid?
The canonical SMILES for (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid is O=C(O)[C@@H](O)CC(F)(F)CBr.
What is the InChIKey of (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid?
The InChIKey is WWSCNTLMNGRSEV-VKHMYHEASA-N. The full InChI is InChI=1S/C5H7BrF2O3/c6-2-5(7,8)1-3(9)4(10)11/h3,9H,1-2H2,(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid?
(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid has a molecular weight of 233.01 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid is sourced from PubChem (CID 12996364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).