4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride

C8H10ClF3N2O2 — CID 119031093

IUPAC4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride
SMILESCl.Cn1ccnc1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2.ClH/c1-13-3-2-12-7(13)5(4-6(14)15)8(9,10)11;/h2-3,5H,4H2,1H3,(H,14,15);1H
InChIKeyFWRNZNNRKRWCDE-UHFFFAOYSA-N
MW258.63 g/mol
LogP1.96
Rot. Bonds3

About 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride

4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride (PubChem CID 119031093) has the molecular formula C8H10ClF3N2O2 and a molecular weight of 258.63 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride
PubChem CID119031093
Molecular FormulaC8H10ClF3N2O2
Molecular Weight258.63 g/mol
Exact Mass258.04
IUPAC Name4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride
SMILESCl.Cn1ccnc1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2.ClH/c1-13-3-2-12-7(13)5(4-6(14)15)8(9,10)11;/h2-3,5H,4H2,1H3,(H,14,15);1H
InChIKeyFWRNZNNRKRWCDE-UHFFFAOYSA-N
XLogP1.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.63
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride (CID 119031093) is 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride is Cl.Cn1ccnc1C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride?
The InChIKey is FWRNZNNRKRWCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2.ClH/c1-13-3-2-12-7(13)5(4-6(14)15)8(9,10)11;/h2-3,5H,4H2,1H3,(H,14,15);1H.
What are the key properties of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride?
4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride has a molecular weight of 258.63 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 119031093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).