CID 147254181

C11H15BF3N2O2 — CID 147254181

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C11H15BF3N2O2/c1-9(2,18)10(3,4)19-12-7-5-16-8(17-6-7)11(13,14)15/h5-6,18H,1-4H3
InChIKeyKOBDCYXHOWNOPO-UHFFFAOYSA-N
MW275.06 g/mol
LogP1.31
Rot. Bonds4

About CID 147254181

CID 147254181 (PubChem CID 147254181) has the molecular formula C11H15BF3N2O2 and a molecular weight of 275.06 g/mol.

Molecular Properties

Compound NameCID 147254181
PubChem CID147254181
Molecular FormulaC11H15BF3N2O2
Molecular Weight275.06 g/mol
Exact Mass275.12
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C11H15BF3N2O2/c1-9(2,18)10(3,4)19-12-7-5-16-8(17-6-7)11(13,14)15/h5-6,18H,1-4H3
InChIKeyKOBDCYXHOWNOPO-UHFFFAOYSA-N
XLogP1.31
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyanopyrimidine-5-boronic acid pinacol ester
CID 16414276
2-Methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 45787282
2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 51341943
Pyrimidine-5-boronic acid, pinacol ester
CID 4192667
N,N-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 16414215
2-Aminopyrimidine-5-boronic acid, pinacol ester
CID 17750212
2-Cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 45787283
2-(2,2,2-Trifluoroethylamino)pyrimidine-5-boronic acid, pinacol ester
CID 46739650
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 53440592
(2-(Trifluoromethyl)pyrimidin-5-yl)boronic acid
CID 55263556
2-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol
CID 66520340
2-(Difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 68291265

Frequently Asked Questions

What is the IUPAC name of CID 147254181?
The IUPAC name of CID 147254181 (CID 147254181) is not available.
What is the SMILES notation for CID 147254181?
The canonical SMILES for CID 147254181 is CC(C)(O)C(C)(C)O[B]c1cnc(C(F)(F)F)nc1.
What is the InChIKey of CID 147254181?
The InChIKey is KOBDCYXHOWNOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BF3N2O2/c1-9(2,18)10(3,4)19-12-7-5-16-8(17-6-7)11(13,14)15/h5-6,18H,1-4H3.
What are the key properties of CID 147254181?
CID 147254181 has a molecular weight of 275.06 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147254181 is sourced from PubChem (CID 147254181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).