CID 172681833

C8H5ClF4N2NaO2 — CID 172681833

IUPAC—
SMILESNC(=O)c1ccc(C(F)(Cl)C(F)(F)F)[nH]c1=O.[Na]
InChIInChI=1S/C8H5ClF4N2O2.Na/c9-7(10,8(11,12)13)4-2-1-3(5(14)16)6(17)15-4;/h1-2H,(H2,14,16)(H,15,17);
InChIKeyAMWWIMIEXQYVJJ-UHFFFAOYSA-N
MW295.58 g/mol
LogP1.02
Rot. Bonds2

About CID 172681833

CID 172681833 (PubChem CID 172681833) has the molecular formula C8H5ClF4N2NaO2 and a molecular weight of 295.58 g/mol.

Molecular Properties

Compound NameCID 172681833
PubChem CID172681833
Molecular FormulaC8H5ClF4N2NaO2
Molecular Weight295.58 g/mol
Exact Mass294.99
IUPAC Name—
SMILESNC(=O)c1ccc(C(F)(Cl)C(F)(F)F)[nH]c1=O.[Na]
InChIInChI=1S/C8H5ClF4N2O2.Na/c9-7(10,8(11,12)13)4-2-1-3(5(14)16)6(17)15-4;/h1-2H,(H2,14,16)(H,15,17);
InChIKeyAMWWIMIEXQYVJJ-UHFFFAOYSA-N
XLogP1.02
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.58
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172681833?
The IUPAC name of CID 172681833 (CID 172681833) is not available.
What is the SMILES notation for CID 172681833?
The canonical SMILES for CID 172681833 is NC(=O)c1ccc(C(F)(Cl)C(F)(F)F)[nH]c1=O.[Na].
What is the InChIKey of CID 172681833?
The InChIKey is AMWWIMIEXQYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4N2O2.Na/c9-7(10,8(11,12)13)4-2-1-3(5(14)16)6(17)15-4;/h1-2H,(H2,14,16)(H,15,17);.
What are the key properties of CID 172681833?
CID 172681833 has a molecular weight of 295.58 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172681833 is sourced from PubChem (CID 172681833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).