CID 163747948

C11H4BF4N — CID 163747948

IUPAC—
SMILES[B]c1c(F)c(F)c(-c2cccnc2)c(F)c1F
InChIInChI=1S/C11H4BF4N/c12-7-10(15)8(13)6(9(14)11(7)16)5-2-1-3-17-4-5/h1-4H
InChIKeyPODJOAFRXIGEKF-UHFFFAOYSA-N
MW236.96 g/mol
LogP2.10
Rot. Bonds1

About CID 163747948

CID 163747948 (PubChem CID 163747948) has the molecular formula C11H4BF4N and a molecular weight of 236.96 g/mol.

Molecular Properties

Compound NameCID 163747948
PubChem CID163747948
Molecular FormulaC11H4BF4N
Molecular Weight236.96 g/mol
Exact Mass237.04
IUPAC Name—
SMILES[B]c1c(F)c(F)c(-c2cccnc2)c(F)c1F
InChIInChI=1S/C11H4BF4N/c12-7-10(15)8(13)6(9(14)11(7)16)5-2-1-3-17-4-5/h1-4H
InChIKeyPODJOAFRXIGEKF-UHFFFAOYSA-N
XLogP2.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.96
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163747948?
The IUPAC name of CID 163747948 (CID 163747948) is not available.
What is the SMILES notation for CID 163747948?
The canonical SMILES for CID 163747948 is [B]c1c(F)c(F)c(-c2cccnc2)c(F)c1F.
What is the InChIKey of CID 163747948?
The InChIKey is PODJOAFRXIGEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BF4N/c12-7-10(15)8(13)6(9(14)11(7)16)5-2-1-3-17-4-5/h1-4H.
What are the key properties of CID 163747948?
CID 163747948 has a molecular weight of 236.96 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163747948 is sourced from PubChem (CID 163747948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).