ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine

C14H22BF3N2O3 — CID 170582114

IUPACethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCC.CC1(C)OB(c2cnc(OCC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H16BF3N2O3.C2H6/c1-10(2)11(3,4)21-13(20-10)8-5-17-9(18-6-8)19-7-12(14,15)16;1-2/h5-6H,7H2,1-4H3;1-2H3
InChIKeyPCVBKRKGCMVMCD-UHFFFAOYSA-N
MW334.15 g/mol
LogP2.74
Rot. Bonds3

About ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine

ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 170582114) has the molecular formula C14H22BF3N2O3 and a molecular weight of 334.15 g/mol. Its IUPAC name is ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Nameethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID170582114
Molecular FormulaC14H22BF3N2O3
Molecular Weight334.15 g/mol
Exact Mass334.17
IUPAC Nameethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCC.CC1(C)OB(c2cnc(OCC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H16BF3N2O3.C2H6/c1-10(2)11(3,4)21-13(20-10)8-5-17-9(18-6-8)19-7-12(14,15)16;1-2/h5-6H,7H2,1-4H3;1-2H3
InChIKeyPCVBKRKGCMVMCD-UHFFFAOYSA-N
XLogP2.74
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 53216765
2-(cyclopropylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 121208003
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 71302686
2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 153370872
2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174100884
argon;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 159310309
2-(2,2,2-trifluoroethoxy)pyrimidin-5-amine
CID 61146447
2-(propoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 163232053
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 59619681
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluorobutan-2-yloxy)pyridine
CID 156747049
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 131431874
2-(2-methoxy-2-methylpropoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58496303

Frequently Asked Questions

What is the IUPAC name of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine (CID 170582114) is ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine is CC.CC1(C)OB(c2cnc(OCC(F)(F)F)nc2)OC1(C)C.
What is the InChIKey of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is PCVBKRKGCMVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O3.C2H6/c1-10(2)11(3,4)21-13(20-10)8-5-17-9(18-6-8)19-7-12(14,15)16;1-2/h5-6H,7H2,1-4H3;1-2H3.
What are the key properties of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 334.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 170582114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).