(3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid

C8H7F5N2O3 — CID 97297901

IUPAC(3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid
SMILESO=C(O)C[C@](O)(c1ncc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F5N2O3/c9-7(10,8(11,12)13)6(18,3-4(16)17)5-14-1-2-15-5/h1-2,18H,3H2,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyQVIGKFWXVZQARN-LURJTMIESA-N
MW274.14 g/mol
LogP1.27
Rot. Bonds4

About (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid

(3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid (PubChem CID 97297901) has the molecular formula C8H7F5N2O3 and a molecular weight of 274.14 g/mol. Its IUPAC name is (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid
PubChem CID97297901
Molecular FormulaC8H7F5N2O3
Molecular Weight274.14 g/mol
Exact Mass274.04
IUPAC Name(3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid
SMILESO=C(O)C[C@](O)(c1ncc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F5N2O3/c9-7(10,8(11,12)13)6(18,3-4(16)17)5-14-1-2-15-5/h1-2,18H,3H2,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyQVIGKFWXVZQARN-LURJTMIESA-N
XLogP1.27
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid?
The IUPAC name of (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid (CID 97297901) is (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid.
What is the SMILES notation for (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid?
The canonical SMILES for (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid is O=C(O)C[C@](O)(c1ncc[nH]1)C(F)(F)C(F)(F)F.
What is the InChIKey of (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid?
The InChIKey is QVIGKFWXVZQARN-LURJTMIESA-N. The full InChI is InChI=1S/C8H7F5N2O3/c9-7(10,8(11,12)13)6(18,3-4(16)17)5-14-1-2-15-5/h1-2,18H,3H2,(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid?
(3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid has a molecular weight of 274.14 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1H-imidazol-2-yl)pentanoic acid is sourced from PubChem (CID 97297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).