CID 87363082

C14H6BCl2F6O2 — CID 87363082

IUPAC—
SMILESFC(F)(F)c1ccc(Cl)c(O[B]Oc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C14H6BCl2F6O2/c16-9-3-1-7(13(18,19)20)5-11(9)24-15-25-12-6-8(14(21,22)23)2-4-10(12)17/h1-6H
InChIKeyCTZMSWCAZXHIBY-UHFFFAOYSA-N
MW401.91 g/mol
LogP6.02
Rot. Bonds4

About CID 87363082

CID 87363082 (PubChem CID 87363082) has the molecular formula C14H6BCl2F6O2 and a molecular weight of 401.91 g/mol.

Molecular Properties

Compound NameCID 87363082
PubChem CID87363082
Molecular FormulaC14H6BCl2F6O2
Molecular Weight401.91 g/mol
Exact Mass400.97
IUPAC Name—
SMILESFC(F)(F)c1ccc(Cl)c(O[B]Oc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C14H6BCl2F6O2/c16-9-3-1-7(13(18,19)20)5-11(9)24-15-25-12-6-8(14(21,22)23)2-4-10(12)17/h1-6H
InChIKeyCTZMSWCAZXHIBY-UHFFFAOYSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 87363082?
The IUPAC name of CID 87363082 (CID 87363082) is not available.
What is the SMILES notation for CID 87363082?
The canonical SMILES for CID 87363082 is FC(F)(F)c1ccc(Cl)c(O[B]Oc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of CID 87363082?
The InChIKey is CTZMSWCAZXHIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BCl2F6O2/c16-9-3-1-7(13(18,19)20)5-11(9)24-15-25-12-6-8(14(21,22)23)2-4-10(12)17/h1-6H.
What are the key properties of CID 87363082?
CID 87363082 has a molecular weight of 401.91 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87363082 is sourced from PubChem (CID 87363082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).