5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H6ClF3N2O — CID 169477901

IUPAC5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCCl
InChIInChI=1S/C8H6ClF3N2O/c9-3-1-2-5-6(8(10,11)12)13-4-14-7(5)15/h1-2,4H,3H2,(H,13,14,15)
InChIKeyFURHFBYZZPEEHU-UHFFFAOYSA-N
MW238.60 g/mol
LogP2.04
Rot. Bonds2

About 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 169477901) has the molecular formula C8H6ClF3N2O and a molecular weight of 238.60 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID169477901
Molecular FormulaC8H6ClF3N2O
Molecular Weight238.60 g/mol
Exact Mass238.01
IUPAC Name5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCCl
InChIInChI=1S/C8H6ClF3N2O/c9-3-1-2-5-6(8(10,11)12)13-4-14-7(5)15/h1-2,4H,3H2,(H,13,14,15)
InChIKeyFURHFBYZZPEEHU-UHFFFAOYSA-N
XLogP2.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.60
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 169477901) is 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)F)c1C=CCCl.
What is the InChIKey of 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is FURHFBYZZPEEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O/c9-3-1-2-5-6(8(10,11)12)13-4-14-7(5)15/h1-2,4H,3H2,(H,13,14,15).
What are the key properties of 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 238.60 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169477901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).