CID 71146552

C13H9BF3O2 — CID 71146552

IUPAC—
SMILESO[B]c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H9BF3O2/c15-13(16,17)9-2-1-3-12(8-9)19-11-6-4-10(14-18)5-7-11/h1-8,18H
InChIKeyIMBACRVFVDBSSJ-UHFFFAOYSA-N
MW265.02 g/mol
LogP2.73
Rot. Bonds3

About CID 71146552

CID 71146552 (PubChem CID 71146552) has the molecular formula C13H9BF3O2 and a molecular weight of 265.02 g/mol.

Molecular Properties

Compound NameCID 71146552
PubChem CID71146552
Molecular FormulaC13H9BF3O2
Molecular Weight265.02 g/mol
Exact Mass265.06
IUPAC Name—
SMILESO[B]c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H9BF3O2/c15-13(16,17)9-2-1-3-12(8-9)19-11-6-4-10(14-18)5-7-11/h1-8,18H
InChIKeyIMBACRVFVDBSSJ-UHFFFAOYSA-N
XLogP2.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.02
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate
CID 118413748
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
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N-ethyl-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 71146552?
The IUPAC name of CID 71146552 (CID 71146552) is not available.
What is the SMILES notation for CID 71146552?
The canonical SMILES for CID 71146552 is O[B]c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of CID 71146552?
The InChIKey is IMBACRVFVDBSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BF3O2/c15-13(16,17)9-2-1-3-12(8-9)19-11-6-4-10(14-18)5-7-11/h1-8,18H.
What are the key properties of CID 71146552?
CID 71146552 has a molecular weight of 265.02 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71146552 is sourced from PubChem (CID 71146552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).