CID 21040988

C7H12BFO — CID 21040988

IUPAC—
SMILES[B]C1OC(CC)C(C)C1F
InChIInChI=1S/C7H12BFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3
InChIKeyZFYSVVYDDOEUDV-UHFFFAOYSA-N
MW141.98 g/mol
LogP1.26
Rot. Bonds1

About CID 21040988

CID 21040988 (PubChem CID 21040988) has the molecular formula C7H12BFO and a molecular weight of 141.98 g/mol.

Molecular Properties

Compound NameCID 21040988
PubChem CID21040988
Molecular FormulaC7H12BFO
Molecular Weight141.98 g/mol
Exact Mass142.10
IUPAC Name—
SMILES[B]C1OC(CC)C(C)C1F
InChIInChI=1S/C7H12BFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3
InChIKeyZFYSVVYDDOEUDV-UHFFFAOYSA-N
XLogP1.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.98
LogP ≤ 51.26
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 21040988?
The IUPAC name of CID 21040988 (CID 21040988) is not available.
What is the SMILES notation for CID 21040988?
The canonical SMILES for CID 21040988 is [B]C1OC(CC)C(C)C1F.
What is the InChIKey of CID 21040988?
The InChIKey is ZFYSVVYDDOEUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3.
What are the key properties of CID 21040988?
CID 21040988 has a molecular weight of 141.98 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21040988 is sourced from PubChem (CID 21040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).