CID 88867223

C16H12BF2NOS — CID 88867223

IUPAC—
SMILES[B]c1c(NCc2ccc(F)c(F)c2)sc2cc(OC)ccc12
InChIInChI=1S/C16H12BF2NOS/c1-21-10-3-4-11-14(7-10)22-16(15(11)17)20-8-9-2-5-12(18)13(19)6-9/h2-7,20H,8H2,1H3
InChIKeyICCXDBHRBYLEQU-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.59
Rot. Bonds4

About CID 88867223

CID 88867223 (PubChem CID 88867223) has the molecular formula C16H12BF2NOS and a molecular weight of 315.15 g/mol.

Molecular Properties

Compound NameCID 88867223
PubChem CID88867223
Molecular FormulaC16H12BF2NOS
Molecular Weight315.15 g/mol
Exact Mass315.07
IUPAC Name—
SMILES[B]c1c(NCc2ccc(F)c(F)c2)sc2cc(OC)ccc12
InChIInChI=1S/C16H12BF2NOS/c1-21-10-3-4-11-14(7-10)22-16(15(11)17)20-8-9-2-5-12(18)13(19)6-9/h2-7,20H,8H2,1H3
InChIKeyICCXDBHRBYLEQU-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 88867223?
The IUPAC name of CID 88867223 (CID 88867223) is not available.
What is the SMILES notation for CID 88867223?
The canonical SMILES for CID 88867223 is [B]c1c(NCc2ccc(F)c(F)c2)sc2cc(OC)ccc12.
What is the InChIKey of CID 88867223?
The InChIKey is ICCXDBHRBYLEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BF2NOS/c1-21-10-3-4-11-14(7-10)22-16(15(11)17)20-8-9-2-5-12(18)13(19)6-9/h2-7,20H,8H2,1H3.
What are the key properties of CID 88867223?
CID 88867223 has a molecular weight of 315.15 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88867223 is sourced from PubChem (CID 88867223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).