ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine

C21H27BF3N3O2 — CID 145002356

IUPACethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCC.[H]/N=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H21BF3N3O2.C2H6/c1-17(2)18(3,4)28-20(27-17)13-9-8-12(11-24)14(10-13)25-16-7-5-6-15(26-16)19(21,22)23;1-2/h5-11,24H,1-4H3,(H,25,26);1-2H3/b24-11+;
InChIKeyPROKUTJDOLBFTH-IQIGYLCLSA-N
MW421.27 g/mol
LogP5.17
Rot. Bonds4

About ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine

ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 145002356) has the molecular formula C21H27BF3N3O2 and a molecular weight of 421.27 g/mol. Its IUPAC name is ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Nameethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine
PubChem CID145002356
Molecular FormulaC21H27BF3N3O2
Molecular Weight421.27 g/mol
Exact Mass421.21
IUPAC Nameethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCC.[H]/N=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H21BF3N3O2.C2H6/c1-17(2)18(3,4)28-20(27-17)13-9-8-12(11-24)14(10-13)25-16-7-5-6-15(26-16)19(21,22)23;1-2/h5-11,24H,1-4H3,(H,25,26);1-2H3/b24-11+;
InChIKeyPROKUTJDOLBFTH-IQIGYLCLSA-N
XLogP5.17
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.27
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-Dimethyl-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 71548859
N-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 44755164
N-benzyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 44755165
N-[(4-Methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CID 44755166
2-[3-Cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine
CID 138963791
1-[2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-pyridin-2-yl]urea
CID 57955159
1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 57955291
1-[2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 57955310
1-[2-Methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]urea
CID 58380763
(5-Fluoro-4-methyl-pyrimidin-2-yl)-[3-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-amine
CID 58456078
N-(3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 58456089
4-(difluoromethyl)-N-(3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrimidin-2-amine
CID 58456171

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine (CID 145002356) is ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine is CC.[H]/N=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is PROKUTJDOLBFTH-IQIGYLCLSA-N. The full InChI is InChI=1S/C19H21BF3N3O2.C2H6/c1-17(2)18(3,4)28-20(27-17)13-9-8-12(11-24)14(10-13)25-16-7-5-6-15(26-16)19(21,22)23;1-2/h5-11,24H,1-4H3,(H,25,26);1-2H3/b24-11+;.
What are the key properties of ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine?
ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 421.27 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 145002356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).