CID 89180414

C16H13BF2O — CID 89180414

IUPAC—
SMILES[B]c1cccc(C(=C)c2ccc(OC(F)F)cc2C)c1
InChIInChI=1S/C16H13BF2O/c1-10-8-14(20-16(18)19)6-7-15(10)11(2)12-4-3-5-13(17)9-12/h3-9,16H,2H2,1H3
InChIKeyRRSOSVFLVDQDMM-UHFFFAOYSA-N
MW270.09 g/mol
LogP3.45
Rot. Bonds4

About CID 89180414

CID 89180414 (PubChem CID 89180414) has the molecular formula C16H13BF2O and a molecular weight of 270.09 g/mol.

Molecular Properties

Compound NameCID 89180414
PubChem CID89180414
Molecular FormulaC16H13BF2O
Molecular Weight270.09 g/mol
Exact Mass270.10
IUPAC Name—
SMILES[B]c1cccc(C(=C)c2ccc(OC(F)F)cc2C)c1
InChIInChI=1S/C16H13BF2O/c1-10-8-14(20-16(18)19)6-7-15(10)11(2)12-4-3-5-13(17)9-12/h3-9,16H,2H2,1H3
InChIKeyRRSOSVFLVDQDMM-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 89180414?
The IUPAC name of CID 89180414 (CID 89180414) is not available.
What is the SMILES notation for CID 89180414?
The canonical SMILES for CID 89180414 is [B]c1cccc(C(=C)c2ccc(OC(F)F)cc2C)c1.
What is the InChIKey of CID 89180414?
The InChIKey is RRSOSVFLVDQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BF2O/c1-10-8-14(20-16(18)19)6-7-15(10)11(2)12-4-3-5-13(17)9-12/h3-9,16H,2H2,1H3.
What are the key properties of CID 89180414?
CID 89180414 has a molecular weight of 270.09 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89180414 is sourced from PubChem (CID 89180414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).