CID 153378626

C9H19BF3NO — CID 153378626

IUPAC—
SMILESCC.[B]CC(C)NCC(CO)C(F)(F)F
InChIInChI=1S/C7H13BF3NO.C2H6/c1-5(2-8)12-3-6(4-13)7(9,10)11;1-2/h5-6,12-13H,2-4H2,1H3;1-2H3
InChIKeyJPNVNVHXAXZREL-UHFFFAOYSA-N
MW225.06 g/mol
LogP1.75
Rot. Bonds5

About CID 153378626

CID 153378626 (PubChem CID 153378626) has the molecular formula C9H19BF3NO and a molecular weight of 225.06 g/mol.

Molecular Properties

Compound NameCID 153378626
PubChem CID153378626
Molecular FormulaC9H19BF3NO
Molecular Weight225.06 g/mol
Exact Mass225.15
IUPAC Name—
SMILESCC.[B]CC(C)NCC(CO)C(F)(F)F
InChIInChI=1S/C7H13BF3NO.C2H6/c1-5(2-8)12-3-6(4-13)7(9,10)11;1-2/h5-6,12-13H,2-4H2,1H3;1-2H3
InChIKeyJPNVNVHXAXZREL-UHFFFAOYSA-N
XLogP1.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 CID 153378626?
The IUPAC name of CID 153378626 (CID 153378626) is not available.
What is the SMILES notation for CID 153378626?
The canonical SMILES for CID 153378626 is CC.[B]CC(C)NCC(CO)C(F)(F)F.
What is the InChIKey of CID 153378626?
The InChIKey is JPNVNVHXAXZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BF3NO.C2H6/c1-5(2-8)12-3-6(4-13)7(9,10)11;1-2/h5-6,12-13H,2-4H2,1H3;1-2H3.
What are the key properties of CID 153378626?
CID 153378626 has a molecular weight of 225.06 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153378626 is sourced from PubChem (CID 153378626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).