CID 168992047

C13H22BF2N2O2 — CID 168992047

IUPAC—
SMILESCc1c([B]OC(C)(C)C(C)(C)O)cnn1CC(C)(F)F
InChIInChI=1S/C13H22BF2N2O2/c1-9-10(7-17-18(9)8-13(6,15)16)14-20-12(4,5)11(2,3)19/h7,19H,8H2,1-6H3
InChIKeyAHACOAUSNCFYPG-UHFFFAOYSA-N
MW287.14 g/mol
LogP1.66
Rot. Bonds6

About CID 168992047

CID 168992047 (PubChem CID 168992047) has the molecular formula C13H22BF2N2O2 and a molecular weight of 287.14 g/mol.

Molecular Properties

Compound NameCID 168992047
PubChem CID168992047
Molecular FormulaC13H22BF2N2O2
Molecular Weight287.14 g/mol
Exact Mass287.17
IUPAC Name—
SMILESCc1c([B]OC(C)(C)C(C)(C)O)cnn1CC(C)(F)F
InChIInChI=1S/C13H22BF2N2O2/c1-9-10(7-17-18(9)8-13(6,15)16)14-20-12(4,5)11(2,3)19/h7,19H,8H2,1-6H3
InChIKeyAHACOAUSNCFYPG-UHFFFAOYSA-N
XLogP1.66
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 168992047?
The IUPAC name of CID 168992047 (CID 168992047) is not available.
What is the SMILES notation for CID 168992047?
The canonical SMILES for CID 168992047 is Cc1c([B]OC(C)(C)C(C)(C)O)cnn1CC(C)(F)F.
What is the InChIKey of CID 168992047?
The InChIKey is AHACOAUSNCFYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BF2N2O2/c1-9-10(7-17-18(9)8-13(6,15)16)14-20-12(4,5)11(2,3)19/h7,19H,8H2,1-6H3.
What are the key properties of CID 168992047?
CID 168992047 has a molecular weight of 287.14 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168992047 is sourced from PubChem (CID 168992047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).