(2-ethylazepan-1-yl)methyl-trifluoroboranuide

C9H18BF3N- — CID 104692633

IUPAC(2-ethylazepan-1-yl)methyl-trifluoroboranuide
SMILESCCC1CCCCCN1C[B-](F)(F)F
InChIInChI=1S/C9H18BF3N/c1-2-9-6-4-3-5-7-14(9)8-10(11,12)13/h9H,2-8H2,1H3/q-1
InChIKeyNACFKNXJSFTIEH-UHFFFAOYSA-N
MW208.06 g/mol
LogP3.03
Rot. Bonds3

About (2-ethylazepan-1-yl)methyl-trifluoroboranuide

(2-ethylazepan-1-yl)methyl-trifluoroboranuide (PubChem CID 104692633) has the molecular formula C9H18BF3N- and a molecular weight of 208.06 g/mol. Its IUPAC name is (2-ethylazepan-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-ethylazepan-1-yl)methyl-trifluoroboranuide
PubChem CID104692633
Molecular FormulaC9H18BF3N-
Molecular Weight208.06 g/mol
Exact Mass208.15
IUPAC Name(2-ethylazepan-1-yl)methyl-trifluoroboranuide
SMILESCCC1CCCCCN1C[B-](F)(F)F
InChIInChI=1S/C9H18BF3N/c1-2-9-6-4-3-5-7-14(9)8-10(11,12)13/h9H,2-8H2,1H3/q-1
InChIKeyNACFKNXJSFTIEH-UHFFFAOYSA-N
XLogP3.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 53.03
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 (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (2-ethylazepan-1-yl)methyl-trifluoroboranuide (CID 104692633) is (2-ethylazepan-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (2-ethylazepan-1-yl)methyl-trifluoroboranuide is CCC1CCCCCN1C[B-](F)(F)F.
What is the InChIKey of (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
The InChIKey is NACFKNXJSFTIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BF3N/c1-2-9-6-4-3-5-7-14(9)8-10(11,12)13/h9H,2-8H2,1H3/q-1.
What are the key properties of (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
(2-ethylazepan-1-yl)methyl-trifluoroboranuide has a molecular weight of 208.06 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylazepan-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 104692633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).