(Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine

C19H28BFN2O3 — CID 166474493

IUPAC(Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine
SMILESCOCC/N=C(C)/C(=C\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H28BFN2O3/c1-13(23-9-10-24-6)16(12-22)15-8-7-14(11-17(15)21)20-25-18(2,3)19(4,5)26-20/h7-8,11-12H,9-10,22H2,1-6H3/b16-12+,23-13+
InChIKeyMXTAYMWLCCIJIO-XSDFDVSCSA-N
MW362.25 g/mol
LogP2.53
Rot. Bonds6

About (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine

(Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine (PubChem CID 166474493) has the molecular formula C19H28BFN2O3 and a molecular weight of 362.25 g/mol. Its IUPAC name is (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine
PubChem CID166474493
Molecular FormulaC19H28BFN2O3
Molecular Weight362.25 g/mol
Exact Mass362.22
IUPAC Name(Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine
SMILESCOCC/N=C(C)/C(=C\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H28BFN2O3/c1-13(23-9-10-24-6)16(12-22)15-8-7-14(11-17(15)21)20-25-18(2,3)19(4,5)26-20/h7-8,11-12H,9-10,22H2,1-6H3/b16-12+,23-13+
InChIKeyMXTAYMWLCCIJIO-XSDFDVSCSA-N
XLogP2.53
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine
CID 166473947
2-[2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-nitrosoethylimino)but-1-en-1-amine
CID 174034421
3-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-methoxyethylimino)but-2-en-2-amine
CID 174034413
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
(4-ethylpiperazin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731131
(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 124709301
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
CID 119031387

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine?
The IUPAC name of (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine (CID 166474493) is (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine.
What is the SMILES notation for (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine?
The canonical SMILES for (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine is COCC/N=C(C)/C(=C\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine?
The InChIKey is MXTAYMWLCCIJIO-XSDFDVSCSA-N. The full InChI is InChI=1S/C19H28BFN2O3/c1-13(23-9-10-24-6)16(12-22)15-8-7-14(11-17(15)21)20-25-18(2,3)19(4,5)26-20/h7-8,11-12H,9-10,22H2,1-6H3/b16-12+,23-13+.
What are the key properties of (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine?
(Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine has a molecular weight of 362.25 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine is sourced from PubChem (CID 166474493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).