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

C19H27BF2N2O3 — CID 174034413

IUPAC3-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-methoxyethylimino)but-2-en-2-amine
SMILESCOCC/N=C/C(=C(C)N)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C19H27BF2N2O3/c1-12(23)14(11-24-9-10-25-6)13-7-8-15(17(22)16(13)21)20-26-18(2,3)19(4,5)27-20/h7-8,11H,9-10,23H2,1-6H3/b14-12?,24-11+
InChIKeyOEPZHVACSKALEK-FXYUMSBHSA-N
MW380.24 g/mol
LogP2.67
Rot. Bonds6

About 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

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 (PubChem CID 174034413) has the molecular formula C19H27BF2N2O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-methoxyethylimino)but-2-en-2-amine
PubChem CID174034413
Molecular FormulaC19H27BF2N2O3
Molecular Weight380.24 g/mol
Exact Mass380.21
IUPAC Name3-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-methoxyethylimino)but-2-en-2-amine
SMILESCOCC/N=C/C(=C(C)N)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C19H27BF2N2O3/c1-12(23)14(11-24-9-10-25-6)13-7-8-15(17(22)16(13)21)20-26-18(2,3)19(4,5)27-20/h7-8,11H,9-10,23H2,1-6H3/b14-12?,24-11+
InChIKeyOEPZHVACSKALEK-FXYUMSBHSA-N
XLogP2.67
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC/N=C/C(=C(C)N)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is OEPZHVACSKALEK-FXYUMSBHSA-N. The full InChI is InChI=1S/C19H27BF2N2O3/c1-12(23)14(11-24-9-10-25-6)13-7-8-15(17(22)16(13)21)20-26-18(2,3)19(4,5)27-20/h7-8,11H,9-10,23H2,1-6H3/b14-12?,24-11+.
What are the key properties of 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?
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 has a molecular weight of 380.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174034413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).