CID 91507023

C14H16BF6O2 — CID 91507023

IUPAC—
SMILESFC(F)(F)C1CC=C(O[B]OC2=CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H16BF6O2/c16-13(17,18)9-1-5-11(6-2-9)22-15-23-12-7-3-10(4-8-12)14(19,20)21/h5,7,9-10H,1-4,6,8H2
InChIKeyORYHORGHNRLTFP-UHFFFAOYSA-N
MW341.08 g/mol
LogP5.05
Rot. Bonds4

About CID 91507023

CID 91507023 (PubChem CID 91507023) has the molecular formula C14H16BF6O2 and a molecular weight of 341.08 g/mol.

Molecular Properties

Compound NameCID 91507023
PubChem CID91507023
Molecular FormulaC14H16BF6O2
Molecular Weight341.08 g/mol
Exact Mass341.11
IUPAC Name—
SMILESFC(F)(F)C1CC=C(O[B]OC2=CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H16BF6O2/c16-13(17,18)9-1-5-11(6-2-9)22-15-23-12-7-3-10(4-8-12)14(19,20)21/h5,7,9-10H,1-4,6,8H2
InChIKeyORYHORGHNRLTFP-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.08
LogP ≤ 55.05
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 91507023?
The IUPAC name of CID 91507023 (CID 91507023) is not available.
What is the SMILES notation for CID 91507023?
The canonical SMILES for CID 91507023 is FC(F)(F)C1CC=C(O[B]OC2=CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of CID 91507023?
The InChIKey is ORYHORGHNRLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BF6O2/c16-13(17,18)9-1-5-11(6-2-9)22-15-23-12-7-3-10(4-8-12)14(19,20)21/h5,7,9-10H,1-4,6,8H2.
What are the key properties of CID 91507023?
CID 91507023 has a molecular weight of 341.08 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91507023 is sourced from PubChem (CID 91507023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).