3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide

C9H18BF3N- — CID 106745679

IUPAC3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(CC)CC(C)C)[B-](F)(F)F
InChIInChI=1S/C9H18BF3N/c1-5-14(6-8(2)3)7-9(4)10(11,12)13/h8H,4-7H2,1-3H3/q-1
InChIKeyUSGLVBQXFKMZSU-UHFFFAOYSA-N
MW208.06 g/mol
LogP2.91
Rot. Bonds6

About 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide

3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745679) has the molecular formula C9H18BF3N- and a molecular weight of 208.06 g/mol. Its IUPAC name is 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745679
Molecular FormulaC9H18BF3N-
Molecular Weight208.06 g/mol
Exact Mass208.15
IUPAC Name3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(CC)CC(C)C)[B-](F)(F)F
InChIInChI=1S/C9H18BF3N/c1-5-14(6-8(2)3)7-9(4)10(11,12)13/h8H,4-7H2,1-3H3/q-1
InChIKeyUSGLVBQXFKMZSU-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 52.91
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-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide (CID 106745679) is 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide is C=C(CN(CC)CC(C)C)[B-](F)(F)F.
What is the InChIKey of 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is USGLVBQXFKMZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BF3N/c1-5-14(6-8(2)3)7-9(4)10(11,12)13/h8H,4-7H2,1-3H3/q-1.
What are the key properties of 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide?
3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 208.06 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylpropyl)amino]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).