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

C20H22BF3N2O2 — CID 144819416

IUPACN-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESC=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H22BF3N2O2/c1-13(26-17-12-15(10-11-25-17)20(22,23)24)14-6-8-16(9-7-14)21-27-18(2,3)19(4,5)28-21/h6-12H,1H2,2-5H3,(H,25,26)
InChIKeyAVCWONWQLFWPGH-UHFFFAOYSA-N
MW390.21 g/mol
LogP4.48
Rot. Bonds4

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

N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 144819416) has the molecular formula C20H22BF3N2O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID144819416
Molecular FormulaC20H22BF3N2O2
Molecular Weight390.21 g/mol
Exact Mass390.17
IUPAC NameN-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESC=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H22BF3N2O2/c1-13(26-17-12-15(10-11-25-17)20(22,23)24)14-6-8-16(9-7-14)21-27-18(2,3)19(4,5)28-21/h6-12H,1H2,2-5H3,(H,25,26)
InChIKeyAVCWONWQLFWPGH-UHFFFAOYSA-N
XLogP4.48
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 54.48
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-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine (CID 144819416) is N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine is C=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is AVCWONWQLFWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF3N2O2/c1-13(26-17-12-15(10-11-25-17)20(22,23)24)14-6-8-16(9-7-14)21-27-18(2,3)19(4,5)28-21/h6-12H,1H2,2-5H3,(H,25,26).
What are the key properties of N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine?
N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 390.21 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 144819416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).