[2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate

C8H6ClF3N2O2 — CID 174841981

IUPAC[2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate
SMILESO=COCC(c1cncnc1Cl)C(F)(F)F
InChIInChI=1S/C8H6ClF3N2O2/c9-7-5(1-13-3-14-7)6(2-16-4-15)8(10,11)12/h1,3-4,6H,2H2
InChIKeyMDNMVTLJLXANLH-UHFFFAOYSA-N
MW254.59 g/mol
LogP1.95
Rot. Bonds4

About [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate

[2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate (PubChem CID 174841981) has the molecular formula C8H6ClF3N2O2 and a molecular weight of 254.59 g/mol. Its IUPAC name is [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate.

Molecular Properties

Compound Name[2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate
PubChem CID174841981
Molecular FormulaC8H6ClF3N2O2
Molecular Weight254.59 g/mol
Exact Mass254.01
IUPAC Name[2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate
SMILESO=COCC(c1cncnc1Cl)C(F)(F)F
InChIInChI=1S/C8H6ClF3N2O2/c9-7-5(1-13-3-14-7)6(2-16-4-15)8(10,11)12/h1,3-4,6H,2H2
InChIKeyMDNMVTLJLXANLH-UHFFFAOYSA-N
XLogP1.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 51.95
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 [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate?
The IUPAC name of [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate (CID 174841981) is [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate.
What is the SMILES notation for [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate?
The canonical SMILES for [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate is O=COCC(c1cncnc1Cl)C(F)(F)F.
What is the InChIKey of [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate?
The InChIKey is MDNMVTLJLXANLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c9-7-5(1-13-3-14-7)6(2-16-4-15)8(10,11)12/h1,3-4,6H,2H2.
What are the key properties of [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate?
[2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate has a molecular weight of 254.59 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloropyrimidin-5-yl)-3,3,3-trifluoropropyl] formate is sourced from PubChem (CID 174841981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).