CID 172692488

C14H5BF5O3 — CID 172692488

IUPAC—
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)[B]OC2
InChIInChI=1S/C14H5BF5O3/c16-8-9(17)11(19)13(12(20)10(8)18)23-14(21)5-1-2-6-4-22-15-7(6)3-5/h1-3H,4H2
InChIKeyDNNMRTASXPAERB-UHFFFAOYSA-N
MW326.99 g/mol
LogP2.38
Rot. Bonds2

About CID 172692488

CID 172692488 (PubChem CID 172692488) has the molecular formula C14H5BF5O3 and a molecular weight of 326.99 g/mol.

Molecular Properties

Compound NameCID 172692488
PubChem CID172692488
Molecular FormulaC14H5BF5O3
Molecular Weight326.99 g/mol
Exact Mass327.03
IUPAC Name—
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)[B]OC2
InChIInChI=1S/C14H5BF5O3/c16-8-9(17)11(19)13(12(20)10(8)18)23-14(21)5-1-2-6-4-22-15-7(6)3-5/h1-3H,4H2
InChIKeyDNNMRTASXPAERB-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.99
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 172692488?
The IUPAC name of CID 172692488 (CID 172692488) is not available.
What is the SMILES notation for CID 172692488?
The canonical SMILES for CID 172692488 is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)[B]OC2.
What is the InChIKey of CID 172692488?
The InChIKey is DNNMRTASXPAERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5BF5O3/c16-8-9(17)11(19)13(12(20)10(8)18)23-14(21)5-1-2-6-4-22-15-7(6)3-5/h1-3H,4H2.
What are the key properties of CID 172692488?
CID 172692488 has a molecular weight of 326.99 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172692488 is sourced from PubChem (CID 172692488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).