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

C17H18BBrF3N3O2 — CID 58456329

IUPACN-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cc(Br)cc(Nc3nccc(C(F)(F)F)n3)c2)OC1(C)C
InChIInChI=1S/C17H18BBrF3N3O2/c1-15(2)16(3,4)27-18(26-15)10-7-11(19)9-12(8-10)24-14-23-6-5-13(25-14)17(20,21)22/h5-9H,1-4H3,(H,23,24,25)
InChIKeyNEGKMFUWJNRJKO-UHFFFAOYSA-N
MW444.06 g/mol
LogP4.30
Rot. Bonds3

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

N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58456329) has the molecular formula C17H18BBrF3N3O2 and a molecular weight of 444.06 g/mol. Its IUPAC name is N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58456329
Molecular FormulaC17H18BBrF3N3O2
Molecular Weight444.06 g/mol
Exact Mass443.06
IUPAC NameN-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cc(Br)cc(Nc3nccc(C(F)(F)F)n3)c2)OC1(C)C
InChIInChI=1S/C17H18BBrF3N3O2/c1-15(2)16(3,4)27-18(26-15)10-7-11(19)9-12(8-10)24-14-23-6-5-13(25-14)17(20,21)22/h5-9H,1-4H3,(H,23,24,25)
InChIKeyNEGKMFUWJNRJKO-UHFFFAOYSA-N
XLogP4.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.06
LogP ≤ 54.30
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-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 58456329) is N-[3-bromo-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-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is CC1(C)OB(c2cc(Br)cc(Nc3nccc(C(F)(F)F)n3)c2)OC1(C)C.
What is the InChIKey of N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NEGKMFUWJNRJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BBrF3N3O2/c1-15(2)16(3,4)27-18(26-15)10-7-11(19)9-12(8-10)24-14-23-6-5-13(25-14)17(20,21)22/h5-9H,1-4H3,(H,23,24,25).
What are the key properties of N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 444.06 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58456329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).