3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid

C9H7F3N2O3 — CID 67776420

IUPAC3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid
SMILESO=C(O)C(=CO)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)8-13-2-5(3-14-8)1-6(4-15)7(16)17/h2-4,15H,1H2,(H,16,17)
InChIKeyQUGASDFJCXUTJI-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.56
Rot. Bonds3

About 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid

3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid (PubChem CID 67776420) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid
PubChem CID67776420
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid
SMILESO=C(O)C(=CO)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)8-13-2-5(3-14-8)1-6(4-15)7(16)17/h2-4,15H,1H2,(H,16,17)
InChIKeyQUGASDFJCXUTJI-UHFFFAOYSA-N
XLogP1.56
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid (CID 67776420) is 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid is O=C(O)C(=CO)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid?
The InChIKey is QUGASDFJCXUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c10-9(11,12)8-13-2-5(3-14-8)1-6(4-15)7(16)17/h2-4,15H,1H2,(H,16,17).
What are the key properties of 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid?
3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid has a molecular weight of 248.16 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 67776420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).