(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid

C9H9F5N2O3 — CID 96839916

IUPAC(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
SMILESCn1ccnc1[C@](O)(CC(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5N2O3/c1-16-3-2-15-6(16)7(19,4-5(17)18)8(10,11)9(12,13)14/h2-3,19H,4H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyLYLHVGATUWGQOD-SSDOTTSWSA-N
MW288.17 g/mol
LogP1.28
Rot. Bonds4

About (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid

(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid (PubChem CID 96839916) has the molecular formula C9H9F5N2O3 and a molecular weight of 288.17 g/mol. Its IUPAC name is (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
PubChem CID96839916
Molecular FormulaC9H9F5N2O3
Molecular Weight288.17 g/mol
Exact Mass288.05
IUPAC Name(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
SMILESCn1ccnc1[C@](O)(CC(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5N2O3/c1-16-3-2-15-6(16)7(19,4-5(17)18)8(10,11)9(12,13)14/h2-3,19H,4H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyLYLHVGATUWGQOD-SSDOTTSWSA-N
XLogP1.28
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
N-(4,4-dimethylpentyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111439436
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pentan-3-ylbutanamide
CID 134042880
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
CID 110885022
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 94018177
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
N-(1-cyclopropylethyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 134042884
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
(3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid
CID 97297901
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid
CID 97297902

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid?
The IUPAC name of (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid (CID 96839916) is (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid.
What is the SMILES notation for (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid?
The canonical SMILES for (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid is Cn1ccnc1[C@](O)(CC(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid?
The InChIKey is LYLHVGATUWGQOD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9F5N2O3/c1-16-3-2-15-6(16)7(19,4-5(17)18)8(10,11)9(12,13)14/h2-3,19H,4H2,1H3,(H,17,18)/t7-/m1/s1.
What are the key properties of (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid?
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid has a molecular weight of 288.17 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid is sourced from PubChem (CID 96839916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).