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

C11H20BF3N- — CID 106745758

IUPAC3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCCCCC1)[B-](F)(F)F
InChIInChI=1S/C11H20BF3N/c1-10(12(13,14)15)9-16(2)11-7-5-3-4-6-8-11/h11H,1,3-9H2,2H3/q-1
InChIKeyMXLONSCYSXONOJ-UHFFFAOYSA-N
MW234.09 g/mol
LogP3.58
Rot. Bonds4

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

3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745758) has the molecular formula C11H20BF3N- and a molecular weight of 234.09 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745758
Molecular FormulaC11H20BF3N-
Molecular Weight234.09 g/mol
Exact Mass234.16
IUPAC Name3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCCCCC1)[B-](F)(F)F
InChIInChI=1S/C11H20BF3N/c1-10(12(13,14)15)9-16(2)11-7-5-3-4-6-8-11/h11H,1,3-9H2,2H3/q-1
InChIKeyMXLONSCYSXONOJ-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide (CID 106745758) is 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide is C=C(CN(C)C1CCCCCC1)[B-](F)(F)F.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is MXLONSCYSXONOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BF3N/c1-10(12(13,14)15)9-16(2)11-7-5-3-4-6-8-11/h11H,1,3-9H2,2H3/q-1.
What are the key properties of 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide?
3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 234.09 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).