trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide

C9H16BF3NO- — CID 106745754

IUPACtrifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)C1CCOCC1)[B-](F)(F)F
InChIInChI=1S/C9H16BF3NO/c1-8(10(11,12)13)7-14(2)9-3-5-15-6-4-9/h9H,1,3-7H2,2H3/q-1
InChIKeySLPOGAQNIHJNSC-UHFFFAOYSA-N
MW222.04 g/mol
LogP2.04
Rot. Bonds4

About trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide

trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide (PubChem CID 106745754) has the molecular formula C9H16BF3NO- and a molecular weight of 222.04 g/mol. Its IUPAC name is trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide
PubChem CID106745754
Molecular FormulaC9H16BF3NO-
Molecular Weight222.04 g/mol
Exact Mass222.13
IUPAC Nametrifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)C1CCOCC1)[B-](F)(F)F
InChIInChI=1S/C9H16BF3NO/c1-8(10(11,12)13)7-14(2)9-3-5-15-6-4-9/h9H,1,3-7H2,2H3/q-1
InChIKeySLPOGAQNIHJNSC-UHFFFAOYSA-N
XLogP2.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide (CID 106745754) is trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide is C=C(CN(C)C1CCOCC1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide?
The InChIKey is SLPOGAQNIHJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3NO/c1-8(10(11,12)13)7-14(2)9-3-5-15-6-4-9/h9H,1,3-7H2,2H3/q-1.
What are the key properties of trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide?
trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide has a molecular weight of 222.04 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[methyl(oxan-4-yl)amino]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106745754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).