3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide

C11H20BF3N- — CID 106746110

IUPAC3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC(CC)CC1)[B-](F)(F)F
InChIInChI=1S/C11H20BF3N/c1-3-11-5-4-7-16(8-6-11)9-10(2)12(13,14)15/h11H,2-9H2,1H3/q-1
InChIKeyGRFPXIUAYDZPGI-UHFFFAOYSA-N
MW234.09 g/mol
LogP3.44
Rot. Bonds4

About 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide

3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746110) has the molecular formula C11H20BF3N- and a molecular weight of 234.09 g/mol. Its IUPAC name is 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746110
Molecular FormulaC11H20BF3N-
Molecular Weight234.09 g/mol
Exact Mass234.16
IUPAC Name3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC(CC)CC1)[B-](F)(F)F
InChIInChI=1S/C11H20BF3N/c1-3-11-5-4-7-16(8-6-11)9-10(2)12(13,14)15/h11H,2-9H2,1H3/q-1
InChIKeyGRFPXIUAYDZPGI-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 53.44
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

3-(Azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 56655992
Trifluoro-[(4-methylazepan-1-yl)methyl]boranuide
CID 63705154
(4-Ethylazepan-1-yl)methyl-trifluoroboranuide
CID 64390984
Trifluoro-[(4-propylazepan-1-yl)methyl]boranuide
CID 64390986
Trifluoro-[(4-propan-2-ylazepan-1-yl)methyl]boranuide
CID 64391181
3-(3-Ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106745740
3-[Ethyl(2-ethylbutyl)amino]prop-1-en-2-yl-trifluoroboranuide
CID 106745802
3-[Cyclohexylmethyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
CID 106745848
Trifluoro-[3-(4-propylpiperidin-1-yl)prop-1-en-2-yl]boranuide
CID 106745984
Trifluoro-[3-(4-methylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746072
3-[Cyclopentylmethyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
CID 106746074
Trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746112

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746110) is 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCCC(CC)CC1)[B-](F)(F)F.
What is the InChIKey of 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is GRFPXIUAYDZPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BF3N/c1-3-11-5-4-7-16(8-6-11)9-10(2)12(13,14)15/h11H,2-9H2,1H3/q-1.
What are the key properties of 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 234.09 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).