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

C8H8F3N2O3- — CID 8009167

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
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)/p-1/t7-/m0/s1
InChIKeyKCIGUBFLIUQBEZ-ZETCQYMHSA-M
MW237.16 g/mol
LogP-0.69
Rot. Bonds3

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

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate (PubChem CID 8009167) has the molecular formula C8H8F3N2O3- and a molecular weight of 237.16 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
PubChem CID8009167
Molecular FormulaC8H8F3N2O3-
Molecular Weight237.16 g/mol
Exact Mass237.05
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
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)/p-1/t7-/m0/s1
InChIKeyKCIGUBFLIUQBEZ-ZETCQYMHSA-M
XLogP-0.69
TPSA78.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate (CID 8009167) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate 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)butanoate?
The InChIKey is KCIGUBFLIUQBEZ-ZETCQYMHSA-M. 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)/p-1/t7-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate has a molecular weight of 237.16 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate is sourced from PubChem (CID 8009167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).