CID 59892712

C8H15BFNO — CID 59892712

IUPAC—
SMILES[B][C@@H]1O[C@H](CC)C(N(C)C)C1F
InChIInChI=1S/C8H15BFNO/c1-4-5-7(11(2)3)6(10)8(9)12-5/h5-8H,4H2,1-3H3/t5-,6?,7?,8-/m1/s1
InChIKeyGLSGQNJTWXTOFZ-LFHVAVFRSA-N
MW171.02 g/mol
LogP0.56
Rot. Bonds2

About CID 59892712

CID 59892712 (PubChem CID 59892712) has the molecular formula C8H15BFNO and a molecular weight of 171.02 g/mol.

Molecular Properties

Compound NameCID 59892712
PubChem CID59892712
Molecular FormulaC8H15BFNO
Molecular Weight171.02 g/mol
Exact Mass171.12
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CC)C(N(C)C)C1F
InChIInChI=1S/C8H15BFNO/c1-4-5-7(11(2)3)6(10)8(9)12-5/h5-8H,4H2,1-3H3/t5-,6?,7?,8-/m1/s1
InChIKeyGLSGQNJTWXTOFZ-LFHVAVFRSA-N
XLogP0.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 50.56
H-Bond Donors ≤ 50
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 59892712?
The IUPAC name of CID 59892712 (CID 59892712) is not available.
What is the SMILES notation for CID 59892712?
The canonical SMILES for CID 59892712 is [B][C@@H]1O[C@H](CC)C(N(C)C)C1F.
What is the InChIKey of CID 59892712?
The InChIKey is GLSGQNJTWXTOFZ-LFHVAVFRSA-N. The full InChI is InChI=1S/C8H15BFNO/c1-4-5-7(11(2)3)6(10)8(9)12-5/h5-8H,4H2,1-3H3/t5-,6?,7?,8-/m1/s1.
What are the key properties of CID 59892712?
CID 59892712 has a molecular weight of 171.02 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59892712 is sourced from PubChem (CID 59892712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).