3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide

C11H18BF3N- — CID 106746132

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC2CCCC21)[B-](F)(F)F
InChIInChI=1S/C11H18BF3N/c1-9(12(13,14)15)8-16-7-3-5-10-4-2-6-11(10)16/h10-11H,1-8H2/q-1
InChIKeyQYEAKVDXPWRJSS-UHFFFAOYSA-N
MW232.08 g/mol
LogP3.19
Rot. Bonds3

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746132) has the molecular formula C11H18BF3N- and a molecular weight of 232.08 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746132
Molecular FormulaC11H18BF3N-
Molecular Weight232.08 g/mol
Exact Mass232.15
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC2CCCC21)[B-](F)(F)F
InChIInChI=1S/C11H18BF3N/c1-9(12(13,14)15)8-16-7-3-5-10-4-2-6-11(10)16/h10-11H,1-8H2/q-1
InChIKeyQYEAKVDXPWRJSS-UHFFFAOYSA-N
XLogP3.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trifluoro-[3-(2-methylpyrrolidin-1-yl)prop-1-en-2-yl]boranuide
CID 106745541
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
CID 102727093
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103070194
1-(2,2-difluoroethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 130841053
2-(2-cyclopropylpyrrolidin-1-yl)acetamide
CID 126996638
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpropanoic acid
CID 65324915
(1S,6R)-2-(2-bromoprop-2-enyl)-2-azabicyclo[4.1.0]heptane
CID 131207018

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746132) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCCC2CCCC21)[B-](F)(F)F.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is QYEAKVDXPWRJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BF3N/c1-9(12(13,14)15)8-16-7-3-5-10-4-2-6-11(10)16/h10-11H,1-8H2/q-1.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 232.08 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).