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

C19H27BFN3O3 — CID 174034421

IUPAC2-[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
SMILESC/C(=N\CCN=O)C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1F
InChIInChI=1S/C19H27BFN3O3/c1-12-16(20-26-18(3,4)19(5,6)27-20)8-7-14(17(12)21)15(11-22)13(2)23-9-10-24-25/h7-8,11H,9-10,22H2,1-6H3/b15-11?,23-13+
InChIKeyPNQUZUGBOBCKJW-LCXABSQESA-N
MW375.25 g/mol
LogP2.96
Rot. Bonds6

About 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

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 (PubChem CID 174034421) has the molecular formula C19H27BFN3O3 and a molecular weight of 375.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174034421
Molecular FormulaC19H27BFN3O3
Molecular Weight375.25 g/mol
Exact Mass375.21
IUPAC Name2-[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
SMILESC/C(=N\CCN=O)C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1F
InChIInChI=1S/C19H27BFN3O3/c1-12-16(20-26-18(3,4)19(5,6)27-20)8-7-14(17(12)21)15(11-22)13(2)23-9-10-24-25/h7-8,11H,9-10,22H2,1-6H3/b15-11?,23-13+
InChIKeyPNQUZUGBOBCKJW-LCXABSQESA-N
XLogP2.96
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-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
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
methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158468803
2-(2-fluoro-3,4-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895981
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
(Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine
CID 166474655
3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
CID 174090791
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99738339
ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate
CID 160766950
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131676836
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=N\CCN=O)C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1F.
What is the InChIKey of 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?
The InChIKey is PNQUZUGBOBCKJW-LCXABSQESA-N. The full InChI is InChI=1S/C19H27BFN3O3/c1-12-16(20-26-18(3,4)19(5,6)27-20)8-7-14(17(12)21)15(11-22)13(2)23-9-10-24-25/h7-8,11H,9-10,22H2,1-6H3/b15-11?,23-13+.
What are the key properties of 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?
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 has a molecular weight of 375.25 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174034421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).