trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide

C9H12BF3NO2- — CID 114514035

IUPACtrifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide
SMILESCC1CC2C(=O)N(C[B-](F)(F)F)C(=O)C2C1
InChIInChI=1S/C9H12BF3NO2/c1-5-2-6-7(3-5)9(16)14(8(6)15)4-10(11,12)13/h5-7H,2-4H2,1H3/q-1
InChIKeyHTZFEHALQYHGOW-UHFFFAOYSA-N
MW234.01 g/mol
LogP1.40
Rot. Bonds2

About trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide

trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide (PubChem CID 114514035) has the molecular formula C9H12BF3NO2- and a molecular weight of 234.01 g/mol. Its IUPAC name is trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide
PubChem CID114514035
Molecular FormulaC9H12BF3NO2-
Molecular Weight234.01 g/mol
Exact Mass234.09
IUPAC Nametrifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide
SMILESCC1CC2C(=O)N(C[B-](F)(F)F)C(=O)C2C1
InChIInChI=1S/C9H12BF3NO2/c1-5-2-6-7(3-5)9(16)14(8(6)15)4-10(11,12)13/h5-7H,2-4H2,1H3/q-1
InChIKeyHTZFEHALQYHGOW-UHFFFAOYSA-N
XLogP1.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.01
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide (CID 114514035) is trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide is CC1CC2C(=O)N(C[B-](F)(F)F)C(=O)C2C1.
What is the InChIKey of trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide?
The InChIKey is HTZFEHALQYHGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3NO2/c1-5-2-6-7(3-5)9(16)14(8(6)15)4-10(11,12)13/h5-7H,2-4H2,1H3/q-1.
What are the key properties of trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide?
trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide has a molecular weight of 234.01 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]boranuide is sourced from PubChem (CID 114514035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).