3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide

C8H16BF3N- — CID 106745676

IUPAC3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C(C)CC)[B-](F)(F)F
InChIInChI=1S/C8H16BF3N/c1-5-8(3)13(4)6-7(2)9(10,11)12/h8H,2,5-6H2,1,3-4H3/q-1
InChIKeyPWMNZNPCCFOXKQ-UHFFFAOYSA-N
MW194.03 g/mol
LogP2.66
Rot. Bonds5

About 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide

3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745676) has the molecular formula C8H16BF3N- and a molecular weight of 194.03 g/mol. Its IUPAC name is 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745676
Molecular FormulaC8H16BF3N-
Molecular Weight194.03 g/mol
Exact Mass194.13
IUPAC Name3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C(C)CC)[B-](F)(F)F
InChIInChI=1S/C8H16BF3N/c1-5-8(3)13(4)6-7(2)9(10,11)12/h8H,2,5-6H2,1,3-4H3/q-1
InChIKeyPWMNZNPCCFOXKQ-UHFFFAOYSA-N
XLogP2.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide (CID 106745676) is 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide is C=C(CN(C)C(C)CC)[B-](F)(F)F.
What is the InChIKey of 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is PWMNZNPCCFOXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BF3N/c1-5-8(3)13(4)6-7(2)9(10,11)12/h8H,2,5-6H2,1,3-4H3/q-1.
What are the key properties of 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 194.03 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).