CID 89008072

C14H10BFO3 — CID 89008072

IUPAC—
SMILES[B]c1cc(F)c(C)c(C(=O)Oc2ccccc2)c1O
InChIInChI=1S/C14H10BFO3/c1-8-11(16)7-10(15)13(17)12(8)14(18)19-9-5-3-2-4-6-9/h2-7,17H,1H3
InChIKeyDCBLOALGINTIAA-UHFFFAOYSA-N
MW256.04 g/mol
LogP1.85
Rot. Bonds2

About CID 89008072

CID 89008072 (PubChem CID 89008072) has the molecular formula C14H10BFO3 and a molecular weight of 256.04 g/mol.

Molecular Properties

Compound NameCID 89008072
PubChem CID89008072
Molecular FormulaC14H10BFO3
Molecular Weight256.04 g/mol
Exact Mass256.07
IUPAC Name—
SMILES[B]c1cc(F)c(C)c(C(=O)Oc2ccccc2)c1O
InChIInChI=1S/C14H10BFO3/c1-8-11(16)7-10(15)13(17)12(8)14(18)19-9-5-3-2-4-6-9/h2-7,17H,1H3
InChIKeyDCBLOALGINTIAA-UHFFFAOYSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.04
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89008072?
The IUPAC name of CID 89008072 (CID 89008072) is not available.
What is the SMILES notation for CID 89008072?
The canonical SMILES for CID 89008072 is [B]c1cc(F)c(C)c(C(=O)Oc2ccccc2)c1O.
What is the InChIKey of CID 89008072?
The InChIKey is DCBLOALGINTIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BFO3/c1-8-11(16)7-10(15)13(17)12(8)14(18)19-9-5-3-2-4-6-9/h2-7,17H,1H3.
What are the key properties of CID 89008072?
CID 89008072 has a molecular weight of 256.04 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89008072 is sourced from PubChem (CID 89008072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).