(2S)-4-fluoro-2-methylbutanoic acid

C5H9FO2 — CID 89258003

IUPAC(2S)-4-fluoro-2-methylbutanoic acid
SMILESC[C@@H](CCF)C(=O)O
InChIInChI=1S/C5H9FO2/c1-4(2-3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyWWRVSYXQBRFEBU-BYPYZUCNSA-N
MW120.12 g/mol
LogP1.07
Rot. Bonds3

About (2S)-4-fluoro-2-methylbutanoic acid

(2S)-4-fluoro-2-methylbutanoic acid (PubChem CID 89258003) has the molecular formula C5H9FO2 and a molecular weight of 120.12 g/mol. Its IUPAC name is (2S)-4-fluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-2-methylbutanoic acid
PubChem CID89258003
Molecular FormulaC5H9FO2
Molecular Weight120.12 g/mol
Exact Mass120.06
IUPAC Name(2S)-4-fluoro-2-methylbutanoic acid
SMILESC[C@@H](CCF)C(=O)O
InChIInChI=1S/C5H9FO2/c1-4(2-3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyWWRVSYXQBRFEBU-BYPYZUCNSA-N
XLogP1.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.12
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-2-methylbutanoic acid
CID 3759025
5-hydroxy-2-methylhexanoic acid
CID 19873756
carbonic acid;1,3-difluorobutane
CID 87178365
CID 159174397
CID 159174397
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
azane;4-methoxy-2-methylbutanoic acid
CID 174560200
3-(2-fluoropropoxy)-2-methylpropanoic acid
CID 84651804
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2S,3S)-2-amino-5-fluoro-3-methylpentanoic acid
CID 54172835

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-2-methylbutanoic acid?
The IUPAC name of (2S)-4-fluoro-2-methylbutanoic acid (CID 89258003) is (2S)-4-fluoro-2-methylbutanoic acid.
What is the SMILES notation for (2S)-4-fluoro-2-methylbutanoic acid?
The canonical SMILES for (2S)-4-fluoro-2-methylbutanoic acid is C[C@@H](CCF)C(=O)O.
What is the InChIKey of (2S)-4-fluoro-2-methylbutanoic acid?
The InChIKey is WWRVSYXQBRFEBU-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9FO2/c1-4(2-3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-4-fluoro-2-methylbutanoic acid?
(2S)-4-fluoro-2-methylbutanoic acid has a molecular weight of 120.12 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-2-methylbutanoic acid is sourced from PubChem (CID 89258003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).