N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C13H18BF3N2O2 — CID 140821156

IUPACN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCNc1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H18BF3N2O2/c1-11(2)12(3,4)21-14(20-11)9-7-19-10(18-5)6-8(9)13(15,16)17/h6-7H,1-5H3,(H,18,19)
InChIKeyBWAUPTAUNSKSRM-UHFFFAOYSA-N
MW302.11 g/mol
LogP2.44
Rot. Bonds2

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

N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 140821156) has the molecular formula C13H18BF3N2O2 and a molecular weight of 302.11 g/mol. Its IUPAC name is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID140821156
Molecular FormulaC13H18BF3N2O2
Molecular Weight302.11 g/mol
Exact Mass302.14
IUPAC NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCNc1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H18BF3N2O2/c1-11(2)12(3,4)21-14(20-11)9-7-19-10(18-5)6-8(9)13(15,16)17/h6-7H,1-5H3,(H,18,19)
InChIKeyBWAUPTAUNSKSRM-UHFFFAOYSA-N
XLogP2.44
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 140821156) is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is CNc1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BWAUPTAUNSKSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF3N2O2/c1-11(2)12(3,4)21-14(20-11)9-7-19-10(18-5)6-8(9)13(15,16)17/h6-7H,1-5H3,(H,18,19).
What are the key properties of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 302.11 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 140821156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).