6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione

C9H9F5N2O2 — CID 117063772

IUPAC6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H9F5N2O2/c1-4(2)16-6(17)3-5(15-7(16)18)8(10,11)9(12,13)14/h3-4H,1-2H3,(H,15,18)
InChIKeyIVYCGBAUIJVLRL-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.77
Rot. Bonds2

About 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione

6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 117063772) has the molecular formula C9H9F5N2O2 and a molecular weight of 272.17 g/mol. Its IUPAC name is 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID117063772
Molecular FormulaC9H9F5N2O2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Name6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H9F5N2O2/c1-4(2)16-6(17)3-5(15-7(16)18)8(10,11)9(12,13)14/h3-4H,1-2H3,(H,15,18)
InChIKeyIVYCGBAUIJVLRL-UHFFFAOYSA-N
XLogP1.77
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

3-ethyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 1472056
6-(Heptafluoropropyl)-3methyluracil
CID 138756358
1-Methyl-3-propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 11172400
3-isopropyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 11206812
1-Propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778451
3-pentan-3-yl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 21510788
3-[(E)-but-2-enyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 21510802
5-fluoro-3-propan-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 21824416
3-n-Butyl-6-(trifluoromethyl)uracil
CID 21824418
3-butan-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 21824420
3-but-2-enyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 53664361
6-(3-amino-3-fluoropropyl)-3-propyl-1H-pyrimidine-2,4-dione
CID 67562026

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione (CID 117063772) is 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)n1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is IVYCGBAUIJVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2O2/c1-4(2)16-6(17)3-5(15-7(16)18)8(10,11)9(12,13)14/h3-4H,1-2H3,(H,15,18).
What are the key properties of 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione?
6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 272.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 117063772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).