4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol

C17H23BF3NO3 — CID 170814991

IUPAC4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
SMILESCNCC(=Cc1ccc(O)c(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BF3NO3/c1-15(2)16(3,4)25-18(24-15)12(10-22-5)8-11-6-7-14(23)13(9-11)17(19,20)21/h6-9,22-23H,10H2,1-5H3
InChIKeyYLQRBPOBHMHNTE-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.65
Rot. Bonds4

About 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol

4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol (PubChem CID 170814991) has the molecular formula C17H23BF3NO3 and a molecular weight of 357.18 g/mol. Its IUPAC name is 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
PubChem CID170814991
Molecular FormulaC17H23BF3NO3
Molecular Weight357.18 g/mol
Exact Mass357.17
IUPAC Name4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
SMILESCNCC(=Cc1ccc(O)c(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BF3NO3/c1-15(2)16(3,4)25-18(24-15)12(10-22-5)8-11-6-7-14(23)13(9-11)17(19,20)21/h6-9,22-23H,10H2,1-5H3
InChIKeyYLQRBPOBHMHNTE-UHFFFAOYSA-N
XLogP3.65
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814328
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
N-[3-(3-tert-butyl-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808485
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
2-fluoro-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814387
2,2,2-trifluoro-1-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170815221
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806784
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814506
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814934

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol (CID 170814991) is 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol is CNCC(=Cc1ccc(O)c(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol?
The InChIKey is YLQRBPOBHMHNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BF3NO3/c1-15(2)16(3,4)25-18(24-15)12(10-22-5)8-11-6-7-14(23)13(9-11)17(19,20)21/h6-9,22-23H,10H2,1-5H3.
What are the key properties of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol?
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol has a molecular weight of 357.18 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 170814991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).