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

C17H21BF3N3O2 — CID 67258753

IUPAC4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine
SMILESCC1(C)OB(c2cccc(C3(C(F)(F)F)C=CNC(N)=N3)c2)OC1(C)C
InChIInChI=1S/C17H21BF3N3O2/c1-14(2)15(3,4)26-18(25-14)12-7-5-6-11(10-12)16(17(19,20)21)8-9-23-13(22)24-16/h5-10H,1-4H3,(H3,22,23,24)
InChIKeyNRUPGZSOLZMXLO-UHFFFAOYSA-N
MW367.18 g/mol
LogP2.17
Rot. Bonds2

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

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine (PubChem CID 67258753) has the molecular formula C17H21BF3N3O2 and a molecular weight of 367.18 g/mol. Its IUPAC name is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine
PubChem CID67258753
Molecular FormulaC17H21BF3N3O2
Molecular Weight367.18 g/mol
Exact Mass367.17
IUPAC Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine
SMILESCC1(C)OB(c2cccc(C3(C(F)(F)F)C=CNC(N)=N3)c2)OC1(C)C
InChIInChI=1S/C17H21BF3N3O2/c1-14(2)15(3,4)26-18(25-14)12-7-5-6-11(10-12)16(17(19,20)21)8-9-23-13(22)24-16/h5-10H,1-4H3,(H3,22,23,24)
InChIKeyNRUPGZSOLZMXLO-UHFFFAOYSA-N
XLogP2.17
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane
CID 154814243
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
CID 174064096
CID 174064096
diphenyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 177083301
1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
CID 170627567
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
CID 75487098

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine?
The IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine (CID 67258753) is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine?
The canonical SMILES for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine is CC1(C)OB(c2cccc(C3(C(F)(F)F)C=CNC(N)=N3)c2)OC1(C)C.
What is the InChIKey of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine?
The InChIKey is NRUPGZSOLZMXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BF3N3O2/c1-14(2)15(3,4)26-18(25-14)12-7-5-6-11(10-12)16(17(19,20)21)8-9-23-13(22)24-16/h5-10H,1-4H3,(H3,22,23,24).
What are the key properties of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine?
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine has a molecular weight of 367.18 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine is sourced from PubChem (CID 67258753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).