(E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal

C18H23BF3NO3 — CID 177027578

IUPAC(E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal
SMILESCN(C)c1ccccc1/C(=C(\C=O)B1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)13(11-24)15(18(20,21)22)12-9-7-8-10-14(12)23(5)6/h7-11H,1-6H3/b15-13-
InChIKeyJQNZBACYJLNDLJ-SQFISAMPSA-N
MW369.19 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal

(E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal (PubChem CID 177027578) has the molecular formula C18H23BF3NO3 and a molecular weight of 369.19 g/mol. Its IUPAC name is (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal
PubChem CID177027578
Molecular FormulaC18H23BF3NO3
Molecular Weight369.19 g/mol
Exact Mass369.17
IUPAC Name(E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal
SMILESCN(C)c1ccccc1/C(=C(\C=O)B1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)13(11-24)15(18(20,21)22)12-9-7-8-10-14(12)23(5)6/h7-11H,1-6H3/b15-13-
InChIKeyJQNZBACYJLNDLJ-SQFISAMPSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-N,N-dimethylaniline
CID 170806366
2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 142478499
4,4,5,5-tetramethyl-2-[1-[2-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
CID 135060885
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
benzyl 2-(dimethylamino)benzoate
CID 58143131
2,2,2-trichloro-1-[2-(dimethylamino)phenyl]ethanone
CID 131615680
N-[2-(dimethylamino)phenyl]-N-methylformamide
CID 142965400
2-[2-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline
CID 87624044
2-(dimethylamino)benzoic acid;ethene
CID 157119009
[2-(dimethylamino)phenyl]-(2-fluorophenyl)methanone
CID 71536300
N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine
CID 172853164

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal?
The IUPAC name of (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal (CID 177027578) is (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal.
What is the SMILES notation for (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal?
The canonical SMILES for (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal is CN(C)c1ccccc1/C(=C(\C=O)B1OC(C)(C)C(C)(C)O1)C(F)(F)F.
What is the InChIKey of (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal?
The InChIKey is JQNZBACYJLNDLJ-SQFISAMPSA-N. The full InChI is InChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)13(11-24)15(18(20,21)22)12-9-7-8-10-14(12)23(5)6/h7-11H,1-6H3/b15-13-.
What are the key properties of (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal?
(E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal has a molecular weight of 369.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal is sourced from PubChem (CID 177027578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).