2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C8H6F6N2O4 — CID 175693362

IUPAC2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESO=C(O)C(F)(F)F.O=c1ccn(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H5F3N2O2.C2HF3O2/c7-6(8,9)3-11-2-1-4(12)10-5(11)13;3-2(4,5)1(6)7/h1-2H,3H2,(H,10,12,13);(H,6,7)
InChIKeyKDAPWZRNMPXGIO-UHFFFAOYSA-N
MW308.13 g/mol
LogP0.73
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 175693362) has the molecular formula C8H6F6N2O4 and a molecular weight of 308.13 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID175693362
Molecular FormulaC8H6F6N2O4
Molecular Weight308.13 g/mol
Exact Mass308.02
IUPAC Name2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESO=C(O)C(F)(F)F.O=c1ccn(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H5F3N2O2.C2HF3O2/c7-6(8,9)3-11-2-1-4(12)10-5(11)13;3-2(4,5)1(6)7/h1-2H,3H2,(H,10,12,13);(H,6,7)
InChIKeyKDAPWZRNMPXGIO-UHFFFAOYSA-N
XLogP0.73
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Trifluoromethyl)pyrimidine-2,4(1H,3H)-dione
CID 18365968
Carboxyuracil
CID 21453665
Uracil-carbonsaure
CID 68463788
1-(Difluoromethyl)pyrimidine-2,4-dione
CID 21297853
1H-pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 21963048
1-(2,2-Difluoroethyl)pyrimidine-2,4-dione
CID 63811698
1-(2,2,2-trifluoroethyl)pyrimidine-2,4(1H,3H)-dione
CID 63812371
1-(2,2,3,3,3-Pentafluoropropyl)pyrimidine-2,4-dione
CID 118606699
1-[Fluoro(dihydroxy)methyl]pyrimidine-2,4-dione
CID 137380953
1-(Trifluoromethyl)pyrimidine-2,4-dione;hydrochloride
CID 140975962
(2,4-Dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate
CID 142810615
1-(1,1,2,2,2-Pentafluoroethyl)pyrimidine-2,4-dione
CID 169034399

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 175693362) is 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is O=C(O)C(F)(F)F.O=c1ccn(CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is KDAPWZRNMPXGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2.C2HF3O2/c7-6(8,9)3-11-2-1-4(12)10-5(11)13;3-2(4,5)1(6)7/h1-2H,3H2,(H,10,12,13);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 308.13 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 175693362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).