(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid

C8H9F3N2O3 — CID 8009168

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid
SMILESCn1ccnc1[C@@](O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyKCIGUBFLIUQBEZ-ZETCQYMHSA-N
MW238.16 g/mol
LogP0.64
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid (PubChem CID 8009168) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid
PubChem CID8009168
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid
SMILESCn1ccnc1[C@@](O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyKCIGUBFLIUQBEZ-ZETCQYMHSA-N
XLogP0.64
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Imidazole-1-butyric acid, 2-methyl-
CID 3066546
4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid
CID 16227801
Methyl 4,4,4-trifluoro-3-hydroxy-2-(imidazol-1-ylmethyl)-3-(1-methylimidazol-2-yl)butanoate
CID 17504280
7-Hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate
CID 42947682
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
CID 42948586
4-(2-methyl-1H-imidazol-1-yl)butanoic acid hydrochloride
CID 45074983
4,4,4-trifluoro-3-(1-methyl-1H-imidazol-2-yl)butanoic acid hydrochloride
CID 119031093
3-(1-Butylimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 16365596
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate
CID 17479185
Methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate
CID 17479186
Methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-prop-2-enylimidazol-2-yl)butanoate
CID 17531475
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 24250530

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid (CID 8009168) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid is Cn1ccnc1[C@@](O)(CC(=O)O)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid?
The InChIKey is KCIGUBFLIUQBEZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid has a molecular weight of 238.16 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid is sourced from PubChem (CID 8009168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).