ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C14H22BF3N2O2 — CID 145100404

IUPACethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCC.CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H16BF3N2O2.C2H6/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;1-2/h5-6H,1-4H3,(H2,17,18);1-2H3
InChIKeyXRDBBMXMVPGOQA-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.01
Rot. Bonds1

About ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 145100404) has the molecular formula C14H22BF3N2O2 and a molecular weight of 318.15 g/mol. Its IUPAC name is ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Nameethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID145100404
Molecular FormulaC14H22BF3N2O2
Molecular Weight318.15 g/mol
Exact Mass318.17
IUPAC Nameethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCC.CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H16BF3N2O2.C2H6/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;1-2/h5-6H,1-4H3,(H2,17,18);1-2H3
InChIKeyXRDBBMXMVPGOQA-UHFFFAOYSA-N
XLogP3.01
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

2-Amino-4-(trifluoromethyl)pyridine
CID 2778315
5-Ethyl-4-methyl-pyridin-2-ylamine
CID 15287360
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 2756555
2-Aminopyridine-4-boronic acid pinacol ester
CID 45785707
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 46864103
N-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)acetamide
CID 49760417
4-(Difluoromethyl)pyridin-2-amine
CID 67282570
2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester
CID 16217946
2-(1-Piperaziny) pyridine-4-boronic acid pinacol ester
CID 16217948
1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine
CID 16414210
2-Acetamidopyridine-5-boronic acid pinacol ester
CID 17750202
5-Trifluoromethylpyridine-2-boronic acid pinacol ester
CID 17750464

Frequently Asked Questions

What is the IUPAC name of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 145100404) is ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is CC.CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.
What is the InChIKey of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XRDBBMXMVPGOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O2.C2H6/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;1-2/h5-6H,1-4H3,(H2,17,18);1-2H3.
What are the key properties of ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 318.15 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 145100404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).