CID 89193548

C16H14BClFNO2 — CID 89193548

IUPAC—
SMILES[B]c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)c(F)c1
InChIInChI=1S/C16H14BClFNO2/c1-22-15-5-4-12(18)9-13(15)16(21)20-7-6-10-2-3-11(17)8-14(10)19/h2-5,8-9H,6-7H2,1H3,(H,20,21)
InChIKeyBADUFIWOTSMBDU-UHFFFAOYSA-N
MW317.56 g/mol
LogP2.25
Rot. Bonds5

About CID 89193548

CID 89193548 (PubChem CID 89193548) has the molecular formula C16H14BClFNO2 and a molecular weight of 317.56 g/mol.

Molecular Properties

Compound NameCID 89193548
PubChem CID89193548
Molecular FormulaC16H14BClFNO2
Molecular Weight317.56 g/mol
Exact Mass317.08
IUPAC Name—
SMILES[B]c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)c(F)c1
InChIInChI=1S/C16H14BClFNO2/c1-22-15-5-4-12(18)9-13(15)16(21)20-7-6-10-2-3-11(17)8-14(10)19/h2-5,8-9H,6-7H2,1H3,(H,20,21)
InChIKeyBADUFIWOTSMBDU-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89193548?
The IUPAC name of CID 89193548 (CID 89193548) is not available.
What is the SMILES notation for CID 89193548?
The canonical SMILES for CID 89193548 is [B]c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)c(F)c1.
What is the InChIKey of CID 89193548?
The InChIKey is BADUFIWOTSMBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BClFNO2/c1-22-15-5-4-12(18)9-13(15)16(21)20-7-6-10-2-3-11(17)8-14(10)19/h2-5,8-9H,6-7H2,1H3,(H,20,21).
What are the key properties of CID 89193548?
CID 89193548 has a molecular weight of 317.56 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89193548 is sourced from PubChem (CID 89193548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).