CID 18549528

C8H8BF3NO3 — CID 18549528

IUPAC—
SMILESNC(=O)C(F)(F)F.O[B]O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H2F3NO.BH2O2/c1-2-6-4-3-5(1)6;3-2(4,5)1(6)7;2-1-3/h1-4H;(H2,6,7);2-3H
InChIKeyQFNRFJJPELRTTB-UHFFFAOYSA-N
MW233.96 g/mol
LogP0.21
Rot. Bonds

About CID 18549528

CID 18549528 (PubChem CID 18549528) has the molecular formula C8H8BF3NO3 and a molecular weight of 233.96 g/mol.

Molecular Properties

Compound NameCID 18549528
PubChem CID18549528
Molecular FormulaC8H8BF3NO3
Molecular Weight233.96 g/mol
Exact Mass234.05
IUPAC Name—
SMILESNC(=O)C(F)(F)F.O[B]O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H2F3NO.BH2O2/c1-2-6-4-3-5(1)6;3-2(4,5)1(6)7;2-1-3/h1-4H;(H2,6,7);2-3H
InChIKeyQFNRFJJPELRTTB-UHFFFAOYSA-N
XLogP0.21
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.96
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 18549528?
The IUPAC name of CID 18549528 (CID 18549528) is not available.
What is the SMILES notation for CID 18549528?
The canonical SMILES for CID 18549528 is NC(=O)C(F)(F)F.O[B]O.c1cc2ccc1-2.
What is the InChIKey of CID 18549528?
The InChIKey is QFNRFJJPELRTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H2F3NO.BH2O2/c1-2-6-4-3-5(1)6;3-2(4,5)1(6)7;2-1-3/h1-4H;(H2,6,7);2-3H.
What are the key properties of CID 18549528?
CID 18549528 has a molecular weight of 233.96 g/mol, XLogP of 0.21, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18549528 is sourced from PubChem (CID 18549528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).