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

C18H21BF3N3O2 — CID 58456089

IUPACN-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H21BF3N3O2/c1-11-8-12(19-26-16(2,3)17(4,5)27-19)10-13(9-11)24-15-23-7-6-14(25-15)18(20,21)22/h6-10H,1-5H3,(H,23,24,25)
InChIKeyNAOFLFFIGTWCPY-UHFFFAOYSA-N
MW379.19 g/mol
LogP3.85
Rot. Bonds3

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

N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58456089) has the molecular formula C18H21BF3N3O2 and a molecular weight of 379.19 g/mol. Its IUPAC name is N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58456089
Molecular FormulaC18H21BF3N3O2
Molecular Weight379.19 g/mol
Exact Mass379.17
IUPAC NameN-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H21BF3N3O2/c1-11-8-12(19-26-16(2,3)17(4,5)27-19)10-13(9-11)24-15-23-7-6-14(25-15)18(20,21)22/h6-10H,1-5H3,(H,23,24,25)
InChIKeyNAOFLFFIGTWCPY-UHFFFAOYSA-N
XLogP3.85
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 58456089) is N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NAOFLFFIGTWCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BF3N3O2/c1-11-8-12(19-26-16(2,3)17(4,5)27-19)10-13(9-11)24-15-23-7-6-14(25-15)18(20,21)22/h6-10H,1-5H3,(H,23,24,25).
What are the key properties of N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 379.19 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58456089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).