CID 70640647

C12H7BF3O2 — CID 70640647

IUPAC—
SMILESO[B]c1cc(F)c(Oc2cccc(F)c2)c(F)c1
InChIInChI=1S/C12H7BF3O2/c14-8-2-1-3-9(6-8)18-12-10(15)4-7(13-17)5-11(12)16/h1-6,17H
InChIKeyZAHHHAMNKMBWOB-UHFFFAOYSA-N
MW250.99 g/mol
LogP2.13
Rot. Bonds3

About CID 70640647

CID 70640647 (PubChem CID 70640647) has the molecular formula C12H7BF3O2 and a molecular weight of 250.99 g/mol.

Molecular Properties

Compound NameCID 70640647
PubChem CID70640647
Molecular FormulaC12H7BF3O2
Molecular Weight250.99 g/mol
Exact Mass251.05
IUPAC Name—
SMILESO[B]c1cc(F)c(Oc2cccc(F)c2)c(F)c1
InChIInChI=1S/C12H7BF3O2/c14-8-2-1-3-9(6-8)18-12-10(15)4-7(13-17)5-11(12)16/h1-6,17H
InChIKeyZAHHHAMNKMBWOB-UHFFFAOYSA-N
XLogP2.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.99
LogP ≤ 52.13
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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2-(3-fluorophenoxy)-3-methylaniline
CID 115550847
2-fluoro-5-(3-fluorophenoxy)benzoic acid
CID 170721916
[3-(3-fluorophenoxy)phenyl]methanol
CID 13255235
1-chloro-2-fluoro-4-(3-fluorophenoxy)benzene
CID 121472039
2-fluoro-4-(3-fluorophenoxy)benzoic acid
CID 177076537
1-fluoro-3-(3-fluorophenoxy)-5-methylbenzene
CID 54548242
1-[3-(3-fluorophenoxy)phenyl]prop-2-yn-1-ol
CID 54301986
[3-fluoro-4-(3-fluorophenoxy)phenyl]methanol
CID 28946122

Frequently Asked Questions

What is the IUPAC name of CID 70640647?
The IUPAC name of CID 70640647 (CID 70640647) is not available.
What is the SMILES notation for CID 70640647?
The canonical SMILES for CID 70640647 is O[B]c1cc(F)c(Oc2cccc(F)c2)c(F)c1.
What is the InChIKey of CID 70640647?
The InChIKey is ZAHHHAMNKMBWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BF3O2/c14-8-2-1-3-9(6-8)18-12-10(15)4-7(13-17)5-11(12)16/h1-6,17H.
What are the key properties of CID 70640647?
CID 70640647 has a molecular weight of 250.99 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70640647 is sourced from PubChem (CID 70640647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).