2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C11H12F4N2O2 — CID 136890413

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCC2
InChIInChI=1S/C11H12F4N2O2/c12-10(13)11(14,15)5-19-4-8-16-7-3-1-2-6(7)9(18)17-8/h10H,1-5H2,(H,16,17,18)
InChIKeyQZQHSXLGXPZSCB-UHFFFAOYSA-N
MW280.22 g/mol
LogP1.68
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136890413) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136890413
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCC2
InChIInChI=1S/C11H12F4N2O2/c12-10(13)11(14,15)5-19-4-8-16-7-3-1-2-6(7)9(18)17-8/h10H,1-5H2,(H,16,17,18)
InChIKeyQZQHSXLGXPZSCB-UHFFFAOYSA-N
XLogP1.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136055377
2-(3,3,3-Trifluoropropyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136288761
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842432
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842433
4-amino-5-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890397
4-amino-5-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890398
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411
5-ethyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890412
2-(2,2,2-Trifluoroethoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136890414
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136890415
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136890416
4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890419

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136890413) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCC2.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is QZQHSXLGXPZSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c12-10(13)11(14,15)5-19-4-8-16-7-3-1-2-6(7)9(18)17-8/h10H,1-5H2,(H,16,17,18).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 280.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136890413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).