CID 178060719

C9H7BFN — CID 178060719

IUPAC—
SMILES[B]c1cc2c(C)c[nH]c2cc1F
InChIInChI=1S/C9H7BFN/c1-5-4-12-9-3-8(11)7(10)2-6(5)9/h2-4,12H,1H3
InChIKeyOYTMJYMJIORTMG-UHFFFAOYSA-N
MW158.97 g/mol
LogP1.41
Rot. Bonds

About CID 178060719

CID 178060719 (PubChem CID 178060719) has the molecular formula C9H7BFN and a molecular weight of 158.97 g/mol.

Molecular Properties

Compound NameCID 178060719
PubChem CID178060719
Molecular FormulaC9H7BFN
Molecular Weight158.97 g/mol
Exact Mass159.07
IUPAC Name—
SMILES[B]c1cc2c(C)c[nH]c2cc1F
InChIInChI=1S/C9H7BFN/c1-5-4-12-9-3-8(11)7(10)2-6(5)9/h2-4,12H,1H3
InChIKeyOYTMJYMJIORTMG-UHFFFAOYSA-N
XLogP1.41
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.97
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 178060719?
The IUPAC name of CID 178060719 (CID 178060719) is not available.
What is the SMILES notation for CID 178060719?
The canonical SMILES for CID 178060719 is [B]c1cc2c(C)c[nH]c2cc1F.
What is the InChIKey of CID 178060719?
The InChIKey is OYTMJYMJIORTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BFN/c1-5-4-12-9-3-8(11)7(10)2-6(5)9/h2-4,12H,1H3.
What are the key properties of CID 178060719?
CID 178060719 has a molecular weight of 158.97 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178060719 is sourced from PubChem (CID 178060719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).