CID 167396186

C7H5BF3O4 — CID 167396186

IUPAC—
SMILESO[B]Oc1cc(O)cc(OC(F)(F)F)c1
InChIInChI=1S/C7H5BF3O4/c9-7(10,11)14-5-1-4(12)2-6(3-5)15-8-13/h1-3,12-13H
InChIKeyKXAQBAXCFRFFPN-UHFFFAOYSA-N
MW220.92 g/mol
LogP1.20
Rot. Bonds3

About CID 167396186

CID 167396186 (PubChem CID 167396186) has the molecular formula C7H5BF3O4 and a molecular weight of 220.92 g/mol.

Molecular Properties

Compound NameCID 167396186
PubChem CID167396186
Molecular FormulaC7H5BF3O4
Molecular Weight220.92 g/mol
Exact Mass221.02
IUPAC Name—
SMILESO[B]Oc1cc(O)cc(OC(F)(F)F)c1
InChIInChI=1S/C7H5BF3O4/c9-7(10,11)14-5-1-4(12)2-6(3-5)15-8-13/h1-3,12-13H
InChIKeyKXAQBAXCFRFFPN-UHFFFAOYSA-N
XLogP1.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.92
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164791139
CID 164791139
3-propan-2-yl-5-(trifluoromethoxy)phenol
CID 170367296
3-(aminomethyl)-5-(trifluoromethoxy)phenol;hydrochloride
CID 171365357
3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenol
CID 53221920
tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
CID 172648442
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
3,5-bis(trifluoromethoxy)benzenethiol
CID 87333511
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
ethane;3-(trifluoromethoxy)phenol
CID 143201974
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
3-[3-[4-(trifluoromethoxy)phenoxy]phenoxy]phenol
CID 54570273
CID 89130243
CID 89130243

Frequently Asked Questions

What is the IUPAC name of CID 167396186?
The IUPAC name of CID 167396186 (CID 167396186) is not available.
What is the SMILES notation for CID 167396186?
The canonical SMILES for CID 167396186 is O[B]Oc1cc(O)cc(OC(F)(F)F)c1.
What is the InChIKey of CID 167396186?
The InChIKey is KXAQBAXCFRFFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF3O4/c9-7(10,11)14-5-1-4(12)2-6(3-5)15-8-13/h1-3,12-13H.
What are the key properties of CID 167396186?
CID 167396186 has a molecular weight of 220.92 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167396186 is sourced from PubChem (CID 167396186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).