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

C19H21BF3N3O2 — CID 145002357

IUPACN-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H21BF3N3O2/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/h5-11,24H,1-4H3,(H,25,26)/b24-11+
InChIKeyDFYYZBHJQLNNTG-BHGWPJFGSA-N
MW391.20 g/mol
LogP4.14
Rot. Bonds4

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

N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 145002357) has the molecular formula C19H21BF3N3O2 and a molecular weight of 391.20 g/mol. Its IUPAC name is N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine
PubChem CID145002357
Molecular FormulaC19H21BF3N3O2
Molecular Weight391.20 g/mol
Exact Mass391.17
IUPAC NameN-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H21BF3N3O2/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/h5-11,24H,1-4H3,(H,25,26)/b24-11+
InChIKeyDFYYZBHJQLNNTG-BHGWPJFGSA-N
XLogP4.14
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 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 N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine (CID 145002357) is 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 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 N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine is [H]/N=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DFYYZBHJQLNNTG-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H21BF3N3O2/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/h5-11,24H,1-4H3,(H,25,26)/b24-11+.
What are the key properties of N-[2-methanimidoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridin-2-amine?
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 391.20 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 145002357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).