CID 89317106

C9H7BFN — CID 89317106

IUPAC—
SMILES[B]C1=c2ncccc2=C(F)CC1
InChIInChI=1S/C9H7BFN/c10-7-3-4-8(11)6-2-1-5-12-9(6)7/h1-2,5H,3-4H2
InChIKeyLPKMKVZXQYMAIU-UHFFFAOYSA-N
MW158.97 g/mol
LogP0.23
Rot. Bonds

About CID 89317106

CID 89317106 (PubChem CID 89317106) has the molecular formula C9H7BFN and a molecular weight of 158.97 g/mol.

Molecular Properties

Compound NameCID 89317106
PubChem CID89317106
Molecular FormulaC9H7BFN
Molecular Weight158.97 g/mol
Exact Mass159.07
IUPAC Name—
SMILES[B]C1=c2ncccc2=C(F)CC1
InChIInChI=1S/C9H7BFN/c10-7-3-4-8(11)6-2-1-5-12-9(6)7/h1-2,5H,3-4H2
InChIKeyLPKMKVZXQYMAIU-UHFFFAOYSA-N
XLogP0.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.97
LogP ≤ 50.23
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 89317106?
The IUPAC name of CID 89317106 (CID 89317106) is not available.
What is the SMILES notation for CID 89317106?
The canonical SMILES for CID 89317106 is [B]C1=c2ncccc2=C(F)CC1.
What is the InChIKey of CID 89317106?
The InChIKey is LPKMKVZXQYMAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BFN/c10-7-3-4-8(11)6-2-1-5-12-9(6)7/h1-2,5H,3-4H2.
What are the key properties of CID 89317106?
CID 89317106 has a molecular weight of 158.97 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89317106 is sourced from PubChem (CID 89317106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).