CID 159622868

C9H12BClFN2O — CID 159622868

IUPAC—
SMILESCC(N)([B]Oc1ccc(Cl)c(F)c1)CN
InChIInChI=1S/C9H12BClFN2O/c1-9(14,5-13)10-15-6-2-3-7(11)8(12)4-6/h2-4H,5,13-14H2,1H3
InChIKeyLPZVPJLYCKKXIK-UHFFFAOYSA-N
MW229.47 g/mol
LogP1.11
Rot. Bonds4

About CID 159622868

CID 159622868 (PubChem CID 159622868) has the molecular formula C9H12BClFN2O and a molecular weight of 229.47 g/mol.

Molecular Properties

Compound NameCID 159622868
PubChem CID159622868
Molecular FormulaC9H12BClFN2O
Molecular Weight229.47 g/mol
Exact Mass229.07
IUPAC Name—
SMILESCC(N)([B]Oc1ccc(Cl)c(F)c1)CN
InChIInChI=1S/C9H12BClFN2O/c1-9(14,5-13)10-15-6-2-3-7(11)8(12)4-6/h2-4H,5,13-14H2,1H3
InChIKeyLPZVPJLYCKKXIK-UHFFFAOYSA-N
XLogP1.11
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.47
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 159622868?
The IUPAC name of CID 159622868 (CID 159622868) is not available.
What is the SMILES notation for CID 159622868?
The canonical SMILES for CID 159622868 is CC(N)([B]Oc1ccc(Cl)c(F)c1)CN.
What is the InChIKey of CID 159622868?
The InChIKey is LPZVPJLYCKKXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BClFN2O/c1-9(14,5-13)10-15-6-2-3-7(11)8(12)4-6/h2-4H,5,13-14H2,1H3.
What are the key properties of CID 159622868?
CID 159622868 has a molecular weight of 229.47 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159622868 is sourced from PubChem (CID 159622868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).