4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid

C6H9F3O3 — CID 171487046

IUPAC4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid
SMILESO=C(O)C(O)C(CF)(CF)CF
InChIInChI=1S/C6H9F3O3/c7-1-6(2-8,3-9)4(10)5(11)12/h4,10H,1-3H2,(H,11,12)
InChIKeyHUIKGAMPVHHWKA-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.33
Rot. Bonds5

About 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid

4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid (PubChem CID 171487046) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid
PubChem CID171487046
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Name4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid
SMILESO=C(O)C(O)C(CF)(CF)CF
InChIInChI=1S/C6H9F3O3/c7-1-6(2-8,3-9)4(10)5(11)12/h4,10H,1-3H2,(H,11,12)
InChIKeyHUIKGAMPVHHWKA-UHFFFAOYSA-N
XLogP0.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-5-fluoro-4,4-bis(fluoromethyl)pentanoic acid;hydrochloride
CID 174838740
(3S)-2,2-difluoro-3-hydroxybutanedioic acid
CID 130639974
3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
CID 15312130
(2S)-2-amino-5-fluoro-4,4-dimethylpentanoic acid
CID 129061039
(2S)-2-bromo-3-fluoropropanoic acid
CID 38988783
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
CID 131881947
CID 131881947
(3R)-4-(18F)fluoro-3-hydroxybutanoic acid
CID 172854074
3-amino-2-hydroxy-3-methylpentanoic acid
CID 55290367
(2S)-2,3-dihydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 89157010
(2R)-2-amino-3,3-difluoropentanedioic acid
CID 21120526
fluoromethane;2-hydroxypropanoic acid
CID 174688580

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid?
The IUPAC name of 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid (CID 171487046) is 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid.
What is the SMILES notation for 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid?
The canonical SMILES for 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid is O=C(O)C(O)C(CF)(CF)CF.
What is the InChIKey of 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid?
The InChIKey is HUIKGAMPVHHWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c7-1-6(2-8,3-9)4(10)5(11)12/h4,10H,1-3H2,(H,11,12).
What are the key properties of 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid?
4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid has a molecular weight of 186.13 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid is sourced from PubChem (CID 171487046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).