CID 156845153

C9H6BF3N2 — CID 156845153

IUPAC—
SMILES[B]c1cc(C(F)(F)F)c2nc(C)cn2c1
InChIInChI=1S/C9H6BF3N2/c1-5-3-15-4-6(10)2-7(8(15)14-5)9(11,12)13/h2-4H,1H3
InChIKeyDHFIRDUWEORIFM-UHFFFAOYSA-N
MW209.97 g/mol
LogP1.46
Rot. Bonds

About CID 156845153

CID 156845153 (PubChem CID 156845153) has the molecular formula C9H6BF3N2 and a molecular weight of 209.97 g/mol.

Molecular Properties

Compound NameCID 156845153
PubChem CID156845153
Molecular FormulaC9H6BF3N2
Molecular Weight209.97 g/mol
Exact Mass210.06
IUPAC Name—
SMILES[B]c1cc(C(F)(F)F)c2nc(C)cn2c1
InChIInChI=1S/C9H6BF3N2/c1-5-3-15-4-6(10)2-7(8(15)14-5)9(11,12)13/h2-4H,1H3
InChIKeyDHFIRDUWEORIFM-UHFFFAOYSA-N
XLogP1.46
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.97
LogP ≤ 51.46
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 156845153?
The IUPAC name of CID 156845153 (CID 156845153) is not available.
What is the SMILES notation for CID 156845153?
The canonical SMILES for CID 156845153 is [B]c1cc(C(F)(F)F)c2nc(C)cn2c1.
What is the InChIKey of CID 156845153?
The InChIKey is DHFIRDUWEORIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BF3N2/c1-5-3-15-4-6(10)2-7(8(15)14-5)9(11,12)13/h2-4H,1H3.
What are the key properties of CID 156845153?
CID 156845153 has a molecular weight of 209.97 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156845153 is sourced from PubChem (CID 156845153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).