(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine

C10H17BF2N2O2 — CID 164572479

IUPAC(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine
SMILES[H]/N=C/C(B1OC(C)(C)C(C)(C)O1)=C(\N)C(F)F
InChIInChI=1S/C10H17BF2N2O2/c1-9(2)10(3,4)17-11(16-9)6(5-14)7(15)8(12)13/h5,8,14H,15H2,1-4H3/b7-6+,14-5+
InChIKeyKVELJIWSLYKLEX-NNAREESLSA-N
MW246.07 g/mol
LogP1.75
Rot. Bonds3

About (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine

(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine (PubChem CID 164572479) has the molecular formula C10H17BF2N2O2 and a molecular weight of 246.07 g/mol. Its IUPAC name is (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine
PubChem CID164572479
Molecular FormulaC10H17BF2N2O2
Molecular Weight246.07 g/mol
Exact Mass246.14
IUPAC Name(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine
SMILES[H]/N=C/C(B1OC(C)(C)C(C)(C)O1)=C(\N)C(F)F
InChIInChI=1S/C10H17BF2N2O2/c1-9(2)10(3,4)17-11(16-9)6(5-14)7(15)8(12)13/h5,8,14H,15H2,1-4H3/b7-6+,14-5+
InChIKeyKVELJIWSLYKLEX-NNAREESLSA-N
XLogP1.75
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine?
The IUPAC name of (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine (CID 164572479) is (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine.
What is the SMILES notation for (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine?
The canonical SMILES for (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine is [H]/N=C/C(B1OC(C)(C)C(C)(C)O1)=C(\N)C(F)F.
What is the InChIKey of (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine?
The InChIKey is KVELJIWSLYKLEX-NNAREESLSA-N. The full InChI is InChI=1S/C10H17BF2N2O2/c1-9(2)10(3,4)17-11(16-9)6(5-14)7(15)8(12)13/h5,8,14H,15H2,1-4H3/b7-6+,14-5+.
What are the key properties of (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine?
(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine has a molecular weight of 246.07 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine is sourced from PubChem (CID 164572479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).