CID 58944866

C8H12BF2N — CID 58944866

IUPAC—
SMILES[B]C1C2CN(C)CC2CC1(F)F
InChIInChI=1S/C8H12BF2N/c1-12-3-5-2-8(10,11)7(9)6(5)4-12/h5-7H,2-4H2,1H3
InChIKeyOBIRGTKRIOLVGT-UHFFFAOYSA-N
MW171.00 g/mol
LogP1.16
Rot. Bonds

About CID 58944866

CID 58944866 (PubChem CID 58944866) has the molecular formula C8H12BF2N and a molecular weight of 171.00 g/mol.

Molecular Properties

Compound NameCID 58944866
PubChem CID58944866
Molecular FormulaC8H12BF2N
Molecular Weight171.00 g/mol
Exact Mass171.10
IUPAC Name—
SMILES[B]C1C2CN(C)CC2CC1(F)F
InChIInChI=1S/C8H12BF2N/c1-12-3-5-2-8(10,11)7(9)6(5)4-12/h5-7H,2-4H2,1H3
InChIKeyOBIRGTKRIOLVGT-UHFFFAOYSA-N
XLogP1.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.00
LogP ≤ 51.16
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 CID 58944866?
The IUPAC name of CID 58944866 (CID 58944866) is not available.
What is the SMILES notation for CID 58944866?
The canonical SMILES for CID 58944866 is [B]C1C2CN(C)CC2CC1(F)F.
What is the InChIKey of CID 58944866?
The InChIKey is OBIRGTKRIOLVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BF2N/c1-12-3-5-2-8(10,11)7(9)6(5)4-12/h5-7H,2-4H2,1H3.
What are the key properties of CID 58944866?
CID 58944866 has a molecular weight of 171.00 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58944866 is sourced from PubChem (CID 58944866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).