CID 171497506

C10H13BFN — CID 171497506

IUPAC—
SMILES[B]c1cnc(C(C)C(C)C)c(F)c1
InChIInChI=1S/C10H13BFN/c1-6(2)7(3)10-9(12)4-8(11)5-13-10/h4-7H,1-3H3
InChIKeyHEEQXTDFOCZKJG-UHFFFAOYSA-N
MW177.03 g/mol
LogP1.77
Rot. Bonds2

About CID 171497506

CID 171497506 (PubChem CID 171497506) has the molecular formula C10H13BFN and a molecular weight of 177.03 g/mol.

Molecular Properties

Compound NameCID 171497506
PubChem CID171497506
Molecular FormulaC10H13BFN
Molecular Weight177.03 g/mol
Exact Mass177.11
IUPAC Name—
SMILES[B]c1cnc(C(C)C(C)C)c(F)c1
InChIInChI=1S/C10H13BFN/c1-6(2)7(3)10-9(12)4-8(11)5-13-10/h4-7H,1-3H3
InChIKeyHEEQXTDFOCZKJG-UHFFFAOYSA-N
XLogP1.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.03
LogP ≤ 51.77
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 171497506?
The IUPAC name of CID 171497506 (CID 171497506) is not available.
What is the SMILES notation for CID 171497506?
The canonical SMILES for CID 171497506 is [B]c1cnc(C(C)C(C)C)c(F)c1.
What is the InChIKey of CID 171497506?
The InChIKey is HEEQXTDFOCZKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BFN/c1-6(2)7(3)10-9(12)4-8(11)5-13-10/h4-7H,1-3H3.
What are the key properties of CID 171497506?
CID 171497506 has a molecular weight of 177.03 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171497506 is sourced from PubChem (CID 171497506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).