CID 164871564

C8H9BF2N2O2 — CID 164871564

IUPAC—
SMILES[B]n1c(=O)ccn(CCC(C)(F)F)c1=O
InChIInChI=1S/C8H9BF2N2O2/c1-8(10,11)3-5-12-4-2-6(14)13(9)7(12)15/h2,4H,3,5H2,1H3
InChIKeyWSHLZTRFETZYBV-UHFFFAOYSA-N
MW213.98 g/mol
LogP-0.01
Rot. Bonds3

About CID 164871564

CID 164871564 (PubChem CID 164871564) has the molecular formula C8H9BF2N2O2 and a molecular weight of 213.98 g/mol.

Molecular Properties

Compound NameCID 164871564
PubChem CID164871564
Molecular FormulaC8H9BF2N2O2
Molecular Weight213.98 g/mol
Exact Mass214.07
IUPAC Name—
SMILES[B]n1c(=O)ccn(CCC(C)(F)F)c1=O
InChIInChI=1S/C8H9BF2N2O2/c1-8(10,11)3-5-12-4-2-6(14)13(9)7(12)15/h2,4H,3,5H2,1H3
InChIKeyWSHLZTRFETZYBV-UHFFFAOYSA-N
XLogP-0.01
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.98
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dibutylpyrimidine-2,4(1H,3H)-dione
CID 71363686
1-Methyl-3-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 60734977
1-(3,3-Difluoropropyl)pyrimidine-2,4-dione
CID 164871461
1-(2,2-Difluoropropyl)pyrimidine-2,4-dione
CID 164871771
1-(3,3-Difluorobutyl)pyrimidine-2,4-dione
CID 164871790
CID 164871872
CID 164871872
3-Butyl-1-fluoropyrimidine-2,4-dione
CID 174651069
1-Ethyl-3-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 55028146
(2,6-Dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide
CID 55239956
1-Methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 55240925
1-Propyl-3-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 63810453
1-Ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 63810597

Frequently Asked Questions

What is the IUPAC name of CID 164871564?
The IUPAC name of CID 164871564 (CID 164871564) is not available.
What is the SMILES notation for CID 164871564?
The canonical SMILES for CID 164871564 is [B]n1c(=O)ccn(CCC(C)(F)F)c1=O.
What is the InChIKey of CID 164871564?
The InChIKey is WSHLZTRFETZYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2N2O2/c1-8(10,11)3-5-12-4-2-6(14)13(9)7(12)15/h2,4H,3,5H2,1H3.
What are the key properties of CID 164871564?
CID 164871564 has a molecular weight of 213.98 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164871564 is sourced from PubChem (CID 164871564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).