[3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate

C9H9F3N2O2 — CID 174624877

IUPAC[3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate
SMILESCc1ncncc1C(COC=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-6-7(2-13-4-14-6)8(3-16-5-15)9(10,11)12/h2,4-5,8H,3H2,1H3
InChIKeyLISGTQZSQLDOKL-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.60
Rot. Bonds4

About [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate

[3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate (PubChem CID 174624877) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate
PubChem CID174624877
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name[3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate
SMILESCc1ncncc1C(COC=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-6-7(2-13-4-14-6)8(3-16-5-15)9(10,11)12/h2,4-5,8H,3H2,1H3
InChIKeyLISGTQZSQLDOKL-UHFFFAOYSA-N
XLogP1.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate?
The IUPAC name of [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate (CID 174624877) is [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate.
What is the SMILES notation for [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate?
The canonical SMILES for [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate is Cc1ncncc1C(COC=O)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate?
The InChIKey is LISGTQZSQLDOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-6-7(2-13-4-14-6)8(3-16-5-15)9(10,11)12/h2,4-5,8H,3H2,1H3.
What are the key properties of [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate?
[3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate has a molecular weight of 234.18 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(4-methylpyrimidin-5-yl)propyl] formate is sourced from PubChem (CID 174624877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).