CID 153376788

C7H4BF2NO2 — CID 153376788

IUPAC—
SMILES[B]c1ccc2c(c1N)OC(F)(F)O2
InChIInChI=1S/C7H4BF2NO2/c8-3-1-2-4-6(5(3)11)13-7(9,10)12-4/h1-2H,11H2
InChIKeyWTLYAJPNDPMFCF-UHFFFAOYSA-N
MW182.92 g/mol
LogP0.38
Rot. Bonds

About CID 153376788

CID 153376788 (PubChem CID 153376788) has the molecular formula C7H4BF2NO2 and a molecular weight of 182.92 g/mol.

Molecular Properties

Compound NameCID 153376788
PubChem CID153376788
Molecular FormulaC7H4BF2NO2
Molecular Weight182.92 g/mol
Exact Mass183.03
IUPAC Name—
SMILES[B]c1ccc2c(c1N)OC(F)(F)O2
InChIInChI=1S/C7H4BF2NO2/c8-3-1-2-4-6(5(3)11)13-7(9,10)12-4/h1-2H,11H2
InChIKeyWTLYAJPNDPMFCF-UHFFFAOYSA-N
XLogP0.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.92
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153376788?
The IUPAC name of CID 153376788 (CID 153376788) is not available.
What is the SMILES notation for CID 153376788?
The canonical SMILES for CID 153376788 is [B]c1ccc2c(c1N)OC(F)(F)O2.
What is the InChIKey of CID 153376788?
The InChIKey is WTLYAJPNDPMFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BF2NO2/c8-3-1-2-4-6(5(3)11)13-7(9,10)12-4/h1-2H,11H2.
What are the key properties of CID 153376788?
CID 153376788 has a molecular weight of 182.92 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153376788 is sourced from PubChem (CID 153376788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).