CID 164791139

C7H4BClF3O3 — CID 164791139

IUPAC—
SMILESO[B]Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C7H4BClF3O3/c9-4-1-5(14-7(10,11)12)3-6(2-4)15-8-13/h1-3,13H
InChIKeyNSWZNUJBNQAWMD-UHFFFAOYSA-N
MW239.37 g/mol
LogP2.14
Rot. Bonds3

About CID 164791139

CID 164791139 (PubChem CID 164791139) has the molecular formula C7H4BClF3O3 and a molecular weight of 239.37 g/mol.

Molecular Properties

Compound NameCID 164791139
PubChem CID164791139
Molecular FormulaC7H4BClF3O3
Molecular Weight239.37 g/mol
Exact Mass238.99
IUPAC Name—
SMILESO[B]Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C7H4BClF3O3/c9-4-1-5(14-7(10,11)12)3-6(2-4)15-8-13/h1-3,13H
InChIKeyNSWZNUJBNQAWMD-UHFFFAOYSA-N
XLogP2.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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phenyl N-[3-chloro-5-(trifluoromethoxy)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 164791139?
The IUPAC name of CID 164791139 (CID 164791139) is not available.
What is the SMILES notation for CID 164791139?
The canonical SMILES for CID 164791139 is O[B]Oc1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of CID 164791139?
The InChIKey is NSWZNUJBNQAWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BClF3O3/c9-4-1-5(14-7(10,11)12)3-6(2-4)15-8-13/h1-3,13H.
What are the key properties of CID 164791139?
CID 164791139 has a molecular weight of 239.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164791139 is sourced from PubChem (CID 164791139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).