2,5,5-trifluoro-4-methoxypentanoic acid

C6H9F3O3 — CID 140926724

IUPAC2,5,5-trifluoro-4-methoxypentanoic acid
SMILESCOC(CC(F)C(=O)O)C(F)F
InChIInChI=1S/C6H9F3O3/c1-12-4(5(8)9)2-3(7)6(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyZSTXKJRDMKWOER-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.08
Rot. Bonds5

About 2,5,5-trifluoro-4-methoxypentanoic acid

2,5,5-trifluoro-4-methoxypentanoic acid (PubChem CID 140926724) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is 2,5,5-trifluoro-4-methoxypentanoic acid.

Molecular Properties

Compound Name2,5,5-trifluoro-4-methoxypentanoic acid
PubChem CID140926724
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Name2,5,5-trifluoro-4-methoxypentanoic acid
SMILESCOC(CC(F)C(=O)O)C(F)F
InChIInChI=1S/C6H9F3O3/c1-12-4(5(8)9)2-3(7)6(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyZSTXKJRDMKWOER-UHFFFAOYSA-N
XLogP1.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5,5-trifluoro-4-methylpentanoic acid
CID 140926725
2-(1,1,3-trifluoropropan-2-yloxy)propanoic acid
CID 175564025
(2S)-2-acetamido-4-fluoropentanedioic acid
CID 139719254
2-(18F)fluoro-3-hydroxypropanoic acid
CID 151917009
2,6,6-trifluoro-5-methylhexanoic acid
CID 142641839
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197
(2R,4S,5R)-2,4,5,6-tetramethoxyhexanoic acid
CID 101261454
2-fluoro-3-sulfanylpropanoic acid
CID 19034215
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
ethyl 2,2-difluoroacetate;2-fluorobutanoic acid
CID 175869264
2,3-dihydroxy-4,5-dimethoxypentanoic acid
CID 22664319
ethyl 2-fluoro-4,4-dimethoxybutanoate
CID 134163160

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trifluoro-4-methoxypentanoic acid?
The IUPAC name of 2,5,5-trifluoro-4-methoxypentanoic acid (CID 140926724) is 2,5,5-trifluoro-4-methoxypentanoic acid.
What is the SMILES notation for 2,5,5-trifluoro-4-methoxypentanoic acid?
The canonical SMILES for 2,5,5-trifluoro-4-methoxypentanoic acid is COC(CC(F)C(=O)O)C(F)F.
What is the InChIKey of 2,5,5-trifluoro-4-methoxypentanoic acid?
The InChIKey is ZSTXKJRDMKWOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-12-4(5(8)9)2-3(7)6(10)11/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 2,5,5-trifluoro-4-methoxypentanoic acid?
2,5,5-trifluoro-4-methoxypentanoic acid has a molecular weight of 186.13 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trifluoro-4-methoxypentanoic acid is sourced from PubChem (CID 140926724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).