trifluoro-[(2-oxocycloheptyl)methyl]boranuide

C8H13BF3O- — CID 74787640

IUPACtrifluoro-[(2-oxocycloheptyl)methyl]boranuide
SMILESO=C1CCCCCC1C[B-](F)(F)F
InChIInChI=1S/C8H13BF3O/c10-9(11,12)6-7-4-2-1-3-5-8(7)13/h7H,1-6H2/q-1
InChIKeyHGVYRGWCTIPOJC-UHFFFAOYSA-N
MW193.00 g/mol
LogP2.98
Rot. Bonds2

About trifluoro-[(2-oxocycloheptyl)methyl]boranuide

trifluoro-[(2-oxocycloheptyl)methyl]boranuide (PubChem CID 74787640) has the molecular formula C8H13BF3O- and a molecular weight of 193.00 g/mol. Its IUPAC name is trifluoro-[(2-oxocycloheptyl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(2-oxocycloheptyl)methyl]boranuide
PubChem CID74787640
Molecular FormulaC8H13BF3O-
Molecular Weight193.00 g/mol
Exact Mass193.10
IUPAC Nametrifluoro-[(2-oxocycloheptyl)methyl]boranuide
SMILESO=C1CCCCCC1C[B-](F)(F)F
InChIInChI=1S/C8H13BF3O/c10-9(11,12)6-7-4-2-1-3-5-8(7)13/h7H,1-6H2/q-1
InChIKeyHGVYRGWCTIPOJC-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.00
LogP ≤ 52.98
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 trifluoro-[(2-oxocycloheptyl)methyl]boranuide?
The IUPAC name of trifluoro-[(2-oxocycloheptyl)methyl]boranuide (CID 74787640) is trifluoro-[(2-oxocycloheptyl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(2-oxocycloheptyl)methyl]boranuide?
The canonical SMILES for trifluoro-[(2-oxocycloheptyl)methyl]boranuide is O=C1CCCCCC1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(2-oxocycloheptyl)methyl]boranuide?
The InChIKey is HGVYRGWCTIPOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BF3O/c10-9(11,12)6-7-4-2-1-3-5-8(7)13/h7H,1-6H2/q-1.
What are the key properties of trifluoro-[(2-oxocycloheptyl)methyl]boranuide?
trifluoro-[(2-oxocycloheptyl)methyl]boranuide has a molecular weight of 193.00 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(2-oxocycloheptyl)methyl]boranuide is sourced from PubChem (CID 74787640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).