3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide

C9H16BF3N- — CID 106745538

IUPAC3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC1CC)[B-](F)(F)F
InChIInChI=1S/C9H16BF3N/c1-3-9-5-4-6-14(9)7-8(2)10(11,12)13/h9H,2-7H2,1H3/q-1
InChIKeyPXWGDOFSMQIZQZ-UHFFFAOYSA-N
MW206.04 g/mol
LogP2.80
Rot. Bonds4

About 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide

3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745538) has the molecular formula C9H16BF3N- and a molecular weight of 206.04 g/mol. Its IUPAC name is 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745538
Molecular FormulaC9H16BF3N-
Molecular Weight206.04 g/mol
Exact Mass206.13
IUPAC Name3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC1CC)[B-](F)(F)F
InChIInChI=1S/C9H16BF3N/c1-3-9-5-4-6-14(9)7-8(2)10(11,12)13/h9H,2-7H2,1H3/q-1
InChIKeyPXWGDOFSMQIZQZ-UHFFFAOYSA-N
XLogP2.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 52.80
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-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106745538) is 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCCC1CC)[B-](F)(F)F.
What is the InChIKey of 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is PXWGDOFSMQIZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3N/c1-3-9-5-4-6-14(9)7-8(2)10(11,12)13/h9H,2-7H2,1H3/q-1.
What are the key properties of 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 206.04 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).