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

C18H23BF3NO3 — CID 170815221

IUPAC2,2,2-trifluoro-1-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
SMILESCNCC(=Cc1cccc(C(=O)C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)14(11-23-5)10-12-7-6-8-13(9-12)15(24)18(20,21)22/h6-10,23H,11H2,1-5H3
InChIKeyJUNRBLUQCMOENN-UHFFFAOYSA-N
MW369.19 g/mol
LogP3.67
Rot. Bonds5

About 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

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 (PubChem CID 170815221) has the molecular formula C18H23BF3NO3 and a molecular weight of 369.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
PubChem CID170815221
Molecular FormulaC18H23BF3NO3
Molecular Weight369.19 g/mol
Exact Mass369.17
IUPAC Name2,2,2-trifluoro-1-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
SMILESCNCC(=Cc1cccc(C(=O)C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)14(11-23-5)10-12-7-6-8-13(9-12)15(24)18(20,21)22/h6-10,23H,11H2,1-5H3
InChIKeyJUNRBLUQCMOENN-UHFFFAOYSA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate
CID 170810334
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
2-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
CID 170814415
2-fluoro-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814387
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
CID 170814991
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170806696
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
3-(3-azidophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814601
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170802990
N-methyl-3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815183
N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC(=Cc1cccc(C(=O)C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is JUNRBLUQCMOENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)14(11-23-5)10-12-7-6-8-13(9-12)15(24)18(20,21)22/h6-10,23H,11H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 369.19 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170815221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).