5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one

C7H5ClF4N2O2 — CID 114676156

IUPAC5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)F)c1Cl
InChIInChI=1S/C7H5ClF4N2O2/c8-3-4(15)13-2-14-5(3)16-1-7(11,12)6(9)10/h2,6H,1H2,(H,13,14,15)
InChIKeyRHSUEVCCNRLGOU-UHFFFAOYSA-N
MW260.57 g/mol
LogP1.70
Rot. Bonds4

About 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one

5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 114676156) has the molecular formula C7H5ClF4N2O2 and a molecular weight of 260.57 g/mol. Its IUPAC name is 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID114676156
Molecular FormulaC7H5ClF4N2O2
Molecular Weight260.57 g/mol
Exact Mass260.00
IUPAC Name5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)F)c1Cl
InChIInChI=1S/C7H5ClF4N2O2/c8-3-4(15)13-2-14-5(3)16-1-7(11,12)6(9)10/h2,6H,1H2,(H,13,14,15)
InChIKeyRHSUEVCCNRLGOU-UHFFFAOYSA-N
XLogP1.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.57
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one (CID 114676156) is 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)(F)C(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is RHSUEVCCNRLGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF4N2O2/c8-3-4(15)13-2-14-5(3)16-1-7(11,12)6(9)10/h2,6H,1H2,(H,13,14,15).
What are the key properties of 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 260.57 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).