CID 174036128

C7H4BF3N2O2 — CID 174036128

IUPAC—
SMILES[B]c1cc(C(N)=O)c(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C7H4BF3N2O2/c8-3-1-2(5(12)14)6(15)13-4(3)7(9,10)11/h1H,(H2,12,14)(H,13,15)
InChIKeyKIOSDRFDNAXXPK-UHFFFAOYSA-N
MW215.93 g/mol
LogP-0.71
Rot. Bonds1

About CID 174036128

CID 174036128 (PubChem CID 174036128) has the molecular formula C7H4BF3N2O2 and a molecular weight of 215.93 g/mol.

Molecular Properties

Compound NameCID 174036128
PubChem CID174036128
Molecular FormulaC7H4BF3N2O2
Molecular Weight215.93 g/mol
Exact Mass216.03
IUPAC Name—
SMILES[B]c1cc(C(N)=O)c(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C7H4BF3N2O2/c8-3-1-2(5(12)14)6(15)13-4(3)7(9,10)11/h1H,(H2,12,14)(H,13,15)
InChIKeyKIOSDRFDNAXXPK-UHFFFAOYSA-N
XLogP-0.71
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.93
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
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 174036128?
The IUPAC name of CID 174036128 (CID 174036128) is not available.
What is the SMILES notation for CID 174036128?
The canonical SMILES for CID 174036128 is [B]c1cc(C(N)=O)c(=O)[nH]c1C(F)(F)F.
What is the InChIKey of CID 174036128?
The InChIKey is KIOSDRFDNAXXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BF3N2O2/c8-3-1-2(5(12)14)6(15)13-4(3)7(9,10)11/h1H,(H2,12,14)(H,13,15).
What are the key properties of CID 174036128?
CID 174036128 has a molecular weight of 215.93 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036128 is sourced from PubChem (CID 174036128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).